# HG changeset patch
# User agpetit
# Date 1658414782 0
# Node ID 8ee4590690e54123284dcb80f225502552e68bc8
# Parent  ae4b0af8efd35d558f1634d2c69c30ed80e1126d
"planemo upload for repository https://github.com/mesocentre-clermont-auvergne/aubi_piaf commit 11dcfa0a6d5fbff9bc654a8a1ad14d79dbd22fdb"

diff -r ae4b0af8efd3 -r 8ee4590690e5 check.xml
--- a/check.xml	Wed May 25 12:42:00 2022 +0000
+++ b/check.xml	Thu Jul 21 14:46:22 2022 +0000
@@ -1,5 +1,5 @@
 <tool id="gmx_check" name="GROMACS check" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@" profile="@PROFILE@">
-    <description>using gmx check</description>
+    <description>to provide information about GROMACS input files</description>
     <macros>
         <token name="@GALAXY_VERSION@">0</token>
         <token name="@PROFILE@">21.05</token>
@@ -7,252 +7,197 @@
     </macros>
     <expand macro="requirements" />
     <command detect_errors="exit_code"><![CDATA[
-        #for $i, $choice in enumerate($analysis)
-            #if $choice.input_file.calculate_select == "info_traj":
-                ln -s '$choice.input_file.traj_file' './$i.$choice.input_file.traj_file.element_identifier';
-                gmx check
-                    -f './$i.$choice.input_file.traj_file.element_identifier'
-                    &> '${i}.Trajectory_information_for_"${choice.input_file.traj_file.element_identifier}".txt';
-            #elif $choice.input_file.calculate_select == "compare_traj":
-                ln -s '$choice.input_file.traj_file' './$i.$choice.input_file.traj_file.element_identifier';
-                ln -s '$choice.input_file.traj_file2' './$i.$choice.input_file.traj_file2.element_identifier';
-                gmx check
-                    -f './$i.$choice.input_file.traj_file.element_identifier'
-                    -f2 './$i.$choice.input_file.traj_file2.element_identifier'
-                    $choice.input_file.rmsd
-                    -tol '$choice.input_file.rel_tol'
-                    -abstol '$choice.input_file.abs_tol'
-                    &> '${i}.Compare_trajectories_between_"${choice.input_file.traj_file.element_identifier}"_and_"${choice.input_file.traj_file2.element_identifier}".txt';
-            #elif $choice.input_file.calculate_select == "info_struc":
-                ln -s '$choice.input_file.struc_file' './$i.$choice.input_file.struc_file.element_identifier';
-                gmx check
-                    -c './$i.$choice.input_file.struc_file.element_identifier'
-                    -vdwfac '$choice.input_file.vdwfac'
-                    -bonlo '$choice.input_file.bonlo'
-                    -bonhi '$choice.input_file.bonhi'
-                    &> '${i}.Structure_information_for_"${choice.input_file.struc_file.element_identifier}".txt';
-            #elif $choice.input_file.calculate_select == "info_ener":
-                ln -s '$choice.input_file.ener_file' './$i.$choice.input_file.ener_file.element_identifier' ;
-                gmx check
-                    -e './$i.$choice.input_file.ener_file.element_identifier'
-                    &> '${i}.Energy_information_for_"${$choice.input_file.ener_file.element_identifier}".txt';
-            #elif $choice.input_file.calculate_select == "info_ind":
-                ln -s '$choice.input_file.ind_file' './$i.$choice.input_file.ind_file.element_identifier';
-                gmx check
-                    -n './$i.$choice.input_file.ind_file.element_identifier'
-                    &> '${i}.Index_information_for_"${choice.input_file.ind_file.element_identifier}".txt';
-            #elif $choice.input_file.calculate_select == "compare_ener":
-                ln -s '$choice.input_file.ener_file' './$i.$choice.input_file.ener_file.element_identifier';
-                ln -s '$choice.input_file.ener_file2' './$i.$choice.input_file.ener_file2.element_identifier';
-                gmx check
-                    -e './$i.$choice.input_file.ener_file.element_identifier'
-                    -e2 './$i.$choice.input_file.ener_file2.element_identifier'
-                    -tol '$choice.input_file.rel_tol'
-                    -abstol '$choice.input_file.abs_tol'
-                    -lastener '$choice.input_file.lastener'
-                    &> '${i}.Compare_energies_between_"${choice.input_file.ener_file.element_identifier}"_and_"${choice.input_file.ener_file2.element_identifier}".txt';
-            #else:
-                ln -s '$choice.input_file.top_file' './$i.$choice.input_file.top_file.element_identifier';
-                ln -s '$choice.input_file.top_file2' './$i.$choice.input_file.top_file2.element_identifier';
-                gmx check
-                    -s1 './$i.$choice.input_file.top_file.element_identifier'
-                    -s2 './$i.$choice.input_file.top_file2.element_identifier'
-                    -abstol '$choice.input_file.abs_tol'
-                    &> '${i}.Compare_topologies_between_"${choice.input_file.top_file.element_identifier}"_and_"${choice.input_file.top_file2.element_identifier}".txt';
-            #end if
-        #end for
+        #if $input_file.calculate_select == "info_traj":
+            ln -s '$input_file.traj_file' './traj.$input_file.traj_file.ext';
+            gmx check
+                -f './traj.$input_file.traj_file.ext'
+                &> '$out_info_traj';
+        #elif $input_file.calculate_select == "compare_traj":
+            ln -s '$input_file.traj_file' './traj1.$input_file.traj_file.ext';
+            ln -s '$input_file.traj_file2' './traj2.$input_file.traj_file2.ext';
+            gmx check
+                -f './traj1.$input_file.traj_file.ext'
+                -f2 './traj2.$input_file.traj_file2.ext'
+                $input_file.rmsd
+                -tol '$input_file.rel_tol'
+                -abstol '$input_file.abs_tol'
+                &> '$out_compare_traj';
+        #elif $input_file.calculate_select == "info_struc":
+            ln -s '$input_file.struc_file' './struc.$input_file.struc_file.ext';
+            gmx check
+                -c './struc.$input_file.struc_file.ext'
+                -vdwfac '$input_file.vdwfac'
+                -bonlo '$input_file.bonlo'
+                -bonhi '$input_file.bonhi'
+                &> '$out_info_struc';
+        #elif $input_file.calculate_select == "info_ener":
+            ln -s '$input_file.ener_file' './ener.$input_file.ener_file.ext' ;
+            gmx check
+                -e './ener.$input_file.ener_file.ext'
+                &> '$out_info_ener';
+        #elif $input_file.calculate_select == "info_ind":
+            ln -s '$input_file.ind_file' './index.$input_file.ind_file.ext';
+            gmx check
+                -n './index.$input_file.ind_file.ext'
+                &> '$out_info_ind';
+        #elif $input_file.calculate_select == "compare_ener":
+            ln -s '$input_file.ener_file' './ener1.$input_file.ener_file.ext';
+            ln -s '$input_file.ener_file2' './ener2.$input_file.ener_file2.ext';
+            gmx check
+                -e './ener1.$input_file.ener_file.ext'
+                -e2 './ener2.$input_file.ener_file2.ext'
+                -tol '$input_file.rel_tol'
+                -abstol '$input_file.abs_tol'
+                -lastener '$input_file.lastener'
+                &> '$out_compare_ener';
+        #else:
+            ln -s '$input_file.top_file' './top1.$input_file.top_file.ext';
+            ln -s '$input_file.top_file2' './top2.$input_file.top_file2.ext';
+            gmx check
+                -s1 './top1.$input_file.top_file.ext'
+                -s2 './top2.$input_file.top_file2.ext'
+                -abstol '$input_file.abs_tol'
+                &> '$out_compare_topol';
+        #end if
     ]]></command>
     <inputs>
-        <repeat name="analysis" title="Type of analysis">
-            <conditional name="input_file">
-                <param name="calculate_select" type="select" label="Select the type of information you want to obtain">
-                    <option value="info_traj">Information about a trajectory</option>
-                    <option value="compare_traj">Compare two trajectories</option>
-                    <option value="info_struc">Information about the system structure</option>
-                    <option value="info_ener">Information about the system energy</option>
-                    <option value="info_ind">Information about the system index</option>
-                    <option value="compare_top">Compare two topologies</option>
-                    <option value="compare_ener">Compare two energy files</option>
+        <conditional name="input_file">
+            <param name="calculate_select" type="select" label="Select the type of information you want to obtain">
+                <option value="info_traj">Information about a trajectory</option>
+                <option value="compare_traj">Compare two trajectories</option>
+                <option value="info_struc">Information about the system structure</option>
+                <option value="info_ener">Information about the system energy</option>
+                <option value="info_ind">Information about the system index</option>
+                <option value="compare_top">Compare two topologies</option>
+                <option value="compare_ener">Compare two energy files</option>
+            </param>
+            <when value="info_traj">
+                <param name="traj_file" type="data" format="xtc, trr, cpt, gro, pdb" label="Trajectory file" help="Enter the trajectory file. Accepted formats: xtc, trr, cpt, gro, pdb."/>
+            </when>
+            <when value="compare_traj">
+                <param name="traj_file" type="data" format="xtc, trr, cpt, gro, pdb" label="Trajectory file 1" help="Enter the first trajectory file. Accepted formats: xtc, trr, cpt, gro, pdb."/>
+                <param name="traj_file2" type="data" format="xtc, trr, cpt, gro, pdb" label="Trajectory file 2" help="Enter the second trajectory file. Accepted formats: xtc, trr, cpt, gro, pdb."/>
+                <param name="rmsd" type="boolean" truevalue="-rmsd" falsevalue="" label="Do you want to display the RMSD?"/>
+                <param name="rel_tol" type="float" max="1.0" value="0.001" label="Enter relative tolerance" help="Relative tolerance for comparing real values defined as 2*(a-b)/(|a|+|b|)."/>
+                <param name="abs_tol" type="float" max="1.0" value="0.001" optional="True" label="Enter absolute tolerance" help="Absolute tolerance, useful when sums are close to zero."/>
+            </when>
+            <when value="info_struc">
+                <param name="struc_file" type="data" format="tpr, gro, pdb, brk, ent" label="Structure file" help="Enter the structure file. Accepted formats: tpr, gro, pdb, brk, ent.">
+                    <validator type="expression" message="Wrong file format">value.extension != 'edr' and value.extension != 'xtc'</validator>
                 </param>
-                <when value="info_traj">
-                    <param name="traj_file" type="data" format="xtc, trr, cpt, gro, g96, pdb, tng" label="Trajectory file" help="Enter the trajectory file. Accepted formats: xtc, trr, cpt, gro, g96, pdb, tng."/>
-                </when>
-                <when value="compare_traj">
-                    <param name="traj_file" type="data" format="xtc, trr, cpt, gro, g96, pdb, tng" label="Trajectory file 1" help="Enter the first trajectory file. Accepted formats: xtc, trr, cpt, gro, g96, pdb, tng."/>
-                    <param name="traj_file2" type="data" format="xtc, trr, cpt, gro, g96, pdb, tng" label="Trajectory file 2" help="Enter the second trajectory file. Accepted formats: xtc, trr, cpt, gro, g96, pdb, tng."/>
-                    <param name="rmsd" type="boolean" truevalue="-rmsd" falsevalue="" label="Do you want to display the RMSD?"/>
-                    <param name="rel_tol" type="float" max="1.0" value="0.001" label="Enter relative tolerance" help="Relative tolerance for comparing real values defined as 2*(a-b)/(|a|+|b|)."/>
-                    <param name="abs_tol" type="float" max="1.0" value="0.001" optional="True" label="Enter absolute tolerance" help="Absolute tolerance, useful when sums are close to zero."/>
-                </when>
-                <when value="info_struc">
-                    <param name="struc_file" type="data" format="tpr, gro, g96, pdb, brk, ent" label="Structure file" help="Enter the structure file. Accepted formats: tpr, gro, g96, pdb, brk, ent.">
-                        <validator type="expression" message="Wrong file format">value.extension != 'edr' and value.extension != 'xtc'</validator>
-                    </param>
-                    <param name="vdwfac" type="float" max="1.0" value="0.8" label="Enter the fraction of sum of VdW radii sum"/>
-                    <param name="bonlo" type="float" max="1.0" value="0.4" label="Enter the minimal fraction of sum of vdW radii for bonded atoms"/>
-                    <param name="bonhi" type="float" max="1.0" value="0.7" label="Enter the maximal fraction of sum of vdW radii for bonded atoms"/>
-                </when>
-                <when value="info_ener">
-                    <param name="ener_file" type="data" format="edr" label="Energy file" help="Enter the energy file. Accepted format: edr."/>
-                </when>
-                <when value="info_ind">
-                    <param name="ind_file" type="data" format="ndx" label="Index file" help="Enter the index file. Accepted format: ndx."/>
-                </when>
-                <when value="compare_top">
-                    <param name="top_file" type="data" format="tpr" label="Topology file 1" help="Enter the first topology file. Accepted format: tpr.">
-                        <validator type="expression" message="Wrong file format">value.extension == 'tpr'</validator>
-                    </param>
-                    <param name="top_file2" type="data" format="tpr" label="Topology file 2" help="Enter the second topology file. Accepted format: tpr.">
-                        <validator type="expression" message="Wrong file format">value.extension == 'tpr'</validator>
-                    </param>
-                    <param name="abs_tol" type="float" max="1.0" value="0.001" label="Enter absolute tolerance" help="Absolute tolerance, useful when sums are close to zero."/>
-                </when>
-                <when value="compare_ener">
-                    <param name="ener_file" type="data" format="edr" label="Energy file 1" help="Enter the first energy file. Accepted format: edr."/>
-                    <param name="ener_file2" type="data" format="edr" label="Energy file 2" help="Enter the second energy file. Accepted format: edr."/>
-                    <param name="rel_tol" type="float" max="1.0" value="0.001" label="Enter relative tolerance" help="Relative tolerance for comparing real values defined as 2*(a-b)/(|a|+|b|)."/>
-                    <param name="abs_tol" type="float" max="1.0" value="0.001" optional="True" label="Enter absolute tolerance" help="Absolute tolerance, useful when sums are close to zero."/>
-                    <param name="lastener" type="text" value="all" label="Enter the last energy term to compare" help="Last energy term to compare. It makes sense to go up until the Pressure."/>
-                </when>
-            </conditional>
-        </repeat>
+                <param name="vdwfac" type="float" max="1.0" min="0" value="0.8" label="Enter the fraction of sum of VdW radii sum"/>
+                <param name="bonlo" type="float" max="1.0" min="0" value="0.4" label="Enter the minimal fraction of sum of van der Waals radii for bonded atoms"/>
+                <param name="bonhi" type="float" max="1.0" min="0" value="0.7" label="Enter the maximal fraction of sum of van der Waals radii for bonded atoms"/>
+            </when>
+            <when value="info_ener">
+                <param name="ener_file" type="data" format="edr" label="Energy file" help="Enter the energy file. Accepted format: edr."/>
+            </when>
+            <when value="info_ind">
+                <param name="ind_file" type="data" format="ndx" label="Index file" help="Enter the index file. Accepted format: ndx."/>
+            </when>
+            <when value="compare_top">
+                <param name="top_file" type="data" format="tpr" label="Topology file 1" help="Enter the first topology file. Accepted format: tpr.">
+                    <validator type="expression" message="Wrong file format">value.extension == 'tpr'</validator>
+                </param>
+                <param name="top_file2" type="data" format="tpr" label="Topology file 2" help="Enter the second topology file. Accepted format: tpr.">
+                    <validator type="expression" message="Wrong file format">value.extension == 'tpr'</validator>
+                </param>
+                <param name="abs_tol" type="float" max="1.0" value="0.001" label="Enter absolute tolerance" help="Absolute tolerance, useful when sums are close to zero."/>
+            </when>
+            <when value="compare_ener">
+                <param name="ener_file" type="data" format="edr" label="Energy file 1" help="Enter the first energy file. Accepted format: edr."/>
+                <param name="ener_file2" type="data" format="edr" label="Energy file 2" help="Enter the second energy file. Accepted format: edr."/>
+                <param name="rel_tol" type="float" max="1.0" value="0.001" label="Enter relative tolerance" help="Relative tolerance for comparing real values defined as 2*(a-b)/(|a|+|b|)."/>
+                <param name="abs_tol" type="float" max="1.0" value="0.001" optional="True" label="Enter absolute tolerance" help="Absolute tolerance, useful when sums are close to zero."/>
+                <param name="lastener" type="text" value="all" label="Enter the last energy term to compare" help="Last energy term to compare. It makes sense to go up until the Pressure."/>
+            </when>
+        </conditional>
     </inputs>
     <outputs>
-        <data name="output">
-            <discover_datasets pattern="(?P&lt;name&gt;.+\.txt)$" ext="txt" visible="true" directory="" assign_primary_output="true"/>
+        <data name="out_info_traj" format="txt" from_work_dir="*.txt" label="${tool.name} : information on trajectory on ${on_string}">
+            <filter>input_file["calculate_select"] == "info_traj"</filter>
+        </data>
+        <data name="out_compare_traj" format="txt" from_work_dir="*.txt" label="${tool.name} : compare trajectories on ${on_string}">
+            <filter>input_file["calculate_select"] == "compare_traj"</filter>
+        </data>
+        <data name="out_info_struc" format="txt" from_work_dir="*.txt" label="${tool.name} : information on structure on ${on_string}">
+            <filter>input_file["calculate_select"] == "info_struc"</filter>
+        </data>
+        <data name="out_info_ener" format="txt" from_work_dir="*.txt" label="${tool.name} : information on energy on ${on_string}">
+            <filter>input_file["calculate_select"] == "info_ener"</filter>
+        </data>
+        <data name="out_info_ind" format="txt" from_work_dir="*.txt" label="${tool.name} : information on index file on ${on_string}">
+            <filter>input_file["calculate_select"] == "info_ind"</filter>
+        </data>
+        <data name="out_compare_ener" format="txt" from_work_dir="*.txt" label="${tool.name} : compare energy files on ${on_string}">
+            <filter>input_file["calculate_select"] == "compare_ener"</filter>
+        </data>
+        <data name="out_compare_topol" format="txt" from_work_dir="*.txt" label="${tool.name} : compare topology files on ${on_string}">
+            <filter>input_file["calculate_select"] == "compare_top"</filter>
         </data>
     </outputs>
     <tests>
         <test>
-            <repeat name="analysis">
-                <conditional name="input_file">
-                    <param name="calculate_select" value="info_traj"/>
-                    <param name="traj_file" value="nvt.xtc" ftype="xtc"/>
-                </conditional>
-            </repeat>
-            <output name="output" file="check_info_traj.txt" ftype="txt" lines_diff="4">
-                <assert_contents>
-                    <has_n_lines n="38"/>
-                    <has_text text="Reading frame"/>
-                    <has_text text="# Atoms  94"/>
-                    <has_text text="Step            11    0.1"/>
-                </assert_contents>
-            </output>
+            <conditional name="input_file">
+                <param name="calculate_select" value="info_traj"/>
+                <param name="traj_file" value="nvt.xtc" ftype="xtc"/>
+            </conditional>
+            <output name="out_info_traj" file="check_info_traj.txt" ftype="txt" lines_diff="8"/>
         </test>
         <test>
-            <repeat name="analysis">
-                <conditional name="input_file">
-                    <param name="calculate_select" value="compare_traj"/>
-                    <param name="traj_file" value="nvt.xtc" ftype="xtc"/>
-                    <param name="traj_file2" value="npt.xtc" ftype="xtc"/>
-                    <param name="rmsd" value="True"/>
-                    <param name="rel_tol" value="0.1"/>
-                    <param name="abs_tol" value="0.1"/>
-                </conditional>
-            </repeat>
-            <output name="output" file="check_compare_traj.txt" ftype="txt" lines_diff="4">
-                <assert_contents>
-                    <has_n_lines n="62"/>
-                    <has_text text="Reading frame"/>
-                    <has_text text="Last frame         10 time    1.000"/>
-                    <has_text text="x RMSD 0.135353"/>
-                </assert_contents>
-            </output>
+            <conditional name="input_file">
+                <param name="calculate_select" value="compare_traj"/>
+                <param name="traj_file" value="nvt.xtc" ftype="xtc"/>
+                <param name="traj_file2" value="npt.xtc" ftype="xtc"/>
+                <param name="rmsd" value="True"/>
+                <param name="rel_tol" value="0.1"/>
+                <param name="abs_tol" value="0.1"/>
+            </conditional>
+            <output name="out_compare_traj" file="check_compare_traj.txt" ftype="txt" lines_diff="8"/>
         </test>
         <test>
-            <repeat name="analysis">
-                <conditional name="input_file">
-                    <param name="calculate_select" value="info_struc"/>
-                    <param name="struc_file" value="minim.gro" ftype="gro"/>
-                    <param name="vdwfac" value="0.8"/>
-                    <param name="bonlo" value="0.4"/>
-                    <param name="bonhi" value="0.7"/>
-                </conditional>
-            </repeat>
-            <output name="output" file="check_info_structure.txt" ftype="txt" lines_diff="5">
-                <assert_contents>
-                    <has_n_lines n="480"/>
-                    <has_text text="94 atoms in file"/>
-                    <has_text text="coordinates found"/>
-                    <has_text text="box         found"/>
-                    <has_text text="no atoms found outside box"/>
-                    <has_text text="atom# name  residue r_vdw  atom# name  residue r_vdw  distance"/>
-                </assert_contents>
-            </output>
+            <conditional name="input_file">
+                <param name="calculate_select" value="info_struc"/>
+                <param name="struc_file" value="minim.gro" ftype="gro"/>
+                <param name="vdwfac" value="0.8"/>
+                <param name="bonlo" value="0.4"/>
+                <param name="bonhi" value="0.7"/>
+            </conditional>
+            <output name="out_info_struc" file="check_info_structure.txt" ftype="txt" lines_diff="10"/>
         </test>
         <test>
-            <repeat name="analysis">
-                <conditional name="input_file">
-                    <param name="calculate_select" value="info_ener"/>
-                    <param name="ener_file" value="minim.edr" ftype="edr"/>
-                </conditional>
-            </repeat>
-            <repeat name="analysis">
-                <conditional name="input_file">
-                    <param name="calculate_select" value="info_ind"/>
-                    <param name="ind_file" value="index.ndx" ftype="ndx"/>
-                </conditional>
-            </repeat>
-            <output name="output" file="check_info_energy.txt" ftype="txt" lines_diff="4">
-                <assert_contents>
-                    <has_n_lines n="67"/>
-                    <has_text text="Reading energy frame      1 time    1.000 "/>
-                    <has_text text="31 groups in energy file"/>
-                    <has_text text="Timesteps at t=20 don't match (2, 1)"/>
-                    <has_text text="Found 25 frames."/>
-                </assert_contents>
-                <discovered_dataset designation='1.Index_information_for_"index.ndx".txt' file="check_info_index.txt" ftype="txt" lines_diff="4">
-                    <assert_contents>
-                        <has_n_lines n="28"/>
-                        <has_text text="Contents of index file"/>
-                        <has_text text="Nr.   Group               #Entries   First    Last"/>
-                        <has_text text="  2  Protein-H                 43       1      92"/>
-                        <has_text text="  10  Prot-Masses               92       1      92"/>
-                    </assert_contents>
-                </discovered_dataset>
-            </output>
+            <conditional name="input_file">
+                <param name="calculate_select" value="info_ener"/>
+                <param name="ener_file" value="minim.edr" ftype="edr"/>
+            </conditional>
+            <output name="out_info_ener" file="check_info_energy.txt" ftype="txt" lines_diff="8"/>
+        </test>
+        <test>
+            <conditional name="input_file">
+                <param name="calculate_select" value="info_ind"/>
+                <param name="ind_file" value="index.ndx" ftype="ndx"/>
+            </conditional>
+            <output name="out_info_ind" file="check_info_index.txt" ftype="txt" lines_diff="8"/>
         </test>
         <test>
-            <repeat name="analysis">
-                <conditional name="input_file">
-                    <param name="calculate_select" value="compare_top"/>
-                    <param name="top_file" value="nvt.tpr" ftype="tpr"/>
-                    <param name="top_file2" value="npt.tpr" ftype="tpr"/>
-                    <param name="abs_tol" value="0.1"/>
-                </conditional>
-            </repeat>
-            <output name="output" file="check_compare_topology.txt" ftype="txt" lines_diff="4">
-                <assert_contents>
-                    <has_n_lines n="1229"/>
-                    <has_text text="maxresnr (7 - 5)"/>
-                    <has_text text="comparing inputrec"/>
-                    <has_text text="inputrec->nstxout (1000 - 50)"/>
-                    <has_text text="ffparams->iparams[237]2: pos0A=( 1.25000000e-01, 1.25000000e-01, 0.00000000e+00)"/>
-                    <has_text text="InteractionList entry[255] (259 - 236)"/>
-                </assert_contents>
-            </output>
+            <conditional name="input_file">
+                <param name="calculate_select" value="compare_top"/>
+                <param name="top_file" value="npt.tpr" ftype="tpr"/>
+                <param name="top_file2" value="npt2.tpr" ftype="tpr"/>
+                <param name="abs_tol" value="0.1"/>
+            </conditional>
+            <output name="out_compare_topol" file="check_compare_topology.txt" ftype="txt" lines_diff="8"/>
         </test>
         <test>
-            <repeat name="analysis">
-                <conditional name="input_file">
-                    <param name="calculate_select" value="compare_ener"/>
-                    <param name="ener_file" value="minim.edr" ftype="edr"/>
-                    <param name="ener_file2" value="outp.edr" ftype="edr"/>
-                    <param name="rel_tol" value="0.1"/>
-                    <param name="abs_tol" value="0.1"/>
-                    <param name="lastener" value="Pressure"/>
-                </conditional>
-            </repeat>
-            <output name="output" file="check_compare_energy.txt" ftype="txt" lines_diff="4">
-                <assert_contents>
-                    <has_n_lines n="199"/>
-                    <has_text text="Reading energy frame"/>
-                    <has_text text="enm[12] (- - Conserved En.)"/>
-                    <has_text text="Angle            step   1:       536.268,  step   1:      188.647"/>
-                    <has_text text="step (3 - 150)"/>
-                    <has_text text="Coul. recip.     step  14:       914.559,  step  14:      304.201"/>
-                </assert_contents>
-            </output>
+            <conditional name="input_file">
+                <param name="calculate_select" value="compare_ener"/>
+                <param name="ener_file" value="minim.edr" ftype="edr"/>
+                <param name="ener_file2" value="outp.edr" ftype="edr"/>
+                <param name="rel_tol" value="0.1"/>
+                <param name="abs_tol" value="0.1"/>
+                <param name="lastener" value="Pressure"/>
+            </conditional>
+            <output name="out_compare_ener" file="check_compare_energy.txt" ftype="txt" lines_diff="8"/>
         </test>
     </tests>
     <help><![CDATA[
@@ -261,13 +206,13 @@
 
 **What it does**
 
-This tool reads a trajectory (.tng, .trr or .xtc), an energy file (.edr) or an index file (.ndx) and prints out useful information about them.
+This tool reads a trajectory (trr or xtc), an energy file (edr) or an index file (ndx) and prints out useful information about them.
 
-Option -c checks for presence of coordinates, velocities and box in the file, for close contacts (smaller than -vdwfac and not bonded, i.e. not between -bonlo and -bonhi, all relative to the sum of both Van der Waals radii) and atoms outside the box (these may occur often and are no problem). If velocities are present, an estimated temperature will be calculated from them.
+Selecting 'information about the structure of a system' checks for the presence of coordinates, velocities and the box in the file, close contacts (smaller than van der Waals radii and not bound, i.e. not between minimal fraction of sum of van der Waals radii and maximal fraction of sum of van der Waals radii, all relative to the sum of the two van der Waals radii) and atoms outside the box (these can occur often and are not a problem). If velocities are present, an estimated temperature will be calculated from them.
 
-If an index file, is given its contents will be summarized.
+If an index file is given, its contents will be summarized.
 
-The program can compare two run input (.tpr) files when both -s1 and -s2 are supplied. When comparing run input files this way, the default relative tolerance is reduced to 0.000001 and the absolute tolerance set to zero to find any differences not due to minor compiler optimization differences, although you can of course still set any other tolerances through the options.Similarly a pair of trajectory files can be compared (using the -f2 option), or a pair of energy files (using the -e2 option).
+The program can compare two runtime input files (tpr) when both topology file 1 and topology file 2 are provided. When comparing run input files this way, the default relative tolerance is reduced to 0.000001 and the absolute tolerance set to zero to find any differences not due to minor compiler optimization differences, although you can of course still set any other tolerances through the options. Similarly a pair of trajectory files can be compared (using compare two trajectories), or a pair of energy files (using compare two energy files).
 
 _____
 
@@ -276,40 +221,38 @@
 **Inputs**
 
 **Information about a trajectory**
-    - Trajectory file : -f option. Trajectory file in xtc, trr, cpt, gro, g96, pdb or tng format.
+    - Trajectory file : trajectory file in xtc, trr, cpt, gro or pdb format.
 
 **Compare two trajectories**
-    - Trajectory file 1 : -f option. Trajectory file in xtc, trr, cpt, gro, g96, pdb or tng format.
-    - Trajectory file 2 : -f2 option. Trajectory file in xtc, trr, cpt, gro, g96, pdb or tng format.
-    - Do you want to display the RMSD? : -rmsd option. Print RMSD for x, v and f.
-    - Enter relative tolerance : -tol option. Relative tolerance for comparing real values.
-    - Enter absolute tolerance : -abstol option. Absolute tolerance, useful when sums are close to zero.
+    - Trajectory file 1 : trajectory file in xtc, trr, cpt, gro or pdb format.
+    - Trajectory file 2 : trajectory file in xtc, trr, cpt, gro or pdb format.
+    - Do you want to display the RMSD? : print RMSD for x, v and f.
+    - Enter relative tolerance : relative tolerance for comparing real values.
+    - Enter absolute tolerance : absolute tolerance, useful when sums are close to zero.
 
 **Information about the structure of a system**
-    - Structure file : -c option. Structure file in tpr, gro, g96, pdb, brk or ent format.
-    - Enter the fraction of sum of VdW radii : -vdwfac option.
-    - Enter the minimal fraction of sum of vdW radii for bonded atoms : -bonlo option.
-    - Enter the maximal fraction of sum of vdW radii for bonded atoms : -bonhi option.
+    - Structure file : structure file in tpr, gro, pdb, brk or ent format.
+    - Enter the fraction of sum of VdW radii : fraction of sum of VdW radii used as warning cutoff.
+    - Enter the minimal fraction of sum of van der Waals radii for bonded atoms : minimal fraction of sum of van der Waals radii for bonded atoms.
+    - Enter the maximal fraction of sum of van der Waals radii for bonded atoms : maximal fraction of sum of van der Waals radii for bonded atoms.
 
 **Information about the energy of a system**
-    - Energy file : -e option. Energy file in edr format.
+    - Energy file : energy file in edr format.
 
 **Information about the index of a system**
-    - Index file : -n option. Index file in ndx format.
+    - Index file : index file in ndx format.
 
 **Compare two topologies**
-    - Topology file 1 : -s1 option. Topology file in tpr format.
-    - Topology file 2 : -s2 option. Topology file in tpr format.
-    - Enter absolute tolerance : -abstol option. Absolute tolerance, useful when sums are close to zero.
+    - Topology file 1 : topology file in tpr format.
+    - Topology file 2 : topology file in tpr format.
+    - Enter absolute tolerance : absolute tolerance, useful when sums are close to zero.
 
 **Compare two energy files**
-    - Energy file 1 : -e option. Energy file in edr format.
-    - Energy file 2 : -e2 option. Energy file in edr format.
-    - Enter relative tolerance : -tol option. Relative tolerance for comparing real values.
-    - Enter absolute tolerance : -abstol option. Absolute tolerance, useful when sums are close to zero.
-    - Enter the last energy term to compare : -lastener. Last energy term to compare (if not given all are tested). It makes sense to go up until the Pressure.
-
-The -ab option is not implemented.
+    - Energy file 1 : energy file in edr format.
+    - Energy file 2 : energy file in edr format.
+    - Enter relative tolerance : relative tolerance for comparing real values.
+    - Enter absolute tolerance : absolute tolerance, useful when sums are close to zero.
+    - Enter the last energy term to compare : last energy term to compare (if not given all are tested). It makes sense to go up until the pressure.
 
 _____
 
@@ -317,7 +260,7 @@
 
 **Output**
 
-    - list with one or more TXT files. This file contains either information about the trajectory, the structure, the index or the energy, or a comparison between two trajectories, two topologies or two energy files.
+    - list with one or more text files. This file contains either information about the trajectory, the structure, the index or the energy, or a comparison between two trajectories, two topologies or two energy files.
 
     ]]></help>
     <citations>
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/check_compare_energy.txt
--- a/test-data/check_compare_energy.txt	Wed May 25 12:42:00 2022 +0000
+++ b/test-data/check_compare_energy.txt	Thu Jul 21 14:46:22 2022 +0000
@@ -1,13 +1,13 @@
                  :-) GROMACS - gmx check, 2022-conda_forge (-:
 
-Executable:   /home/aepetit/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
-Data prefix:  /home/aepetit/miniconda3/envs/__gromacs@2022
-Working dir:  /tmp/tmpr7sz9n9j/job_working_directory/000/27/working
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
 Command line:
-  gmx check -e ./0.minim.edr -e2 ./0.outp.edr -tol 0.1 -abstol 0.1 -lastener Pressure
+  gmx check -e ./ener1.edr -e2 ./ener2.edr -tol 0.1 -abstol 0.1 -lastener Pressure
 
-Opened ./0.minim.edr as single precision energy file
-Opened ./0.outp.edr as single precision energy file
+Opened ./ener1.edr as single precision energy file
+Opened ./ener2.edr as single precision energy file
 
 Reading energy frame      0 time    0.000         
 Reading energy frame      0 time    0.000         
@@ -18,7 +18,7 @@
 Reading energy frame      3 time    3.000         
 Reading energy frame      3 time    0.300         
 Reading energy frame      4 time    4.000         
-Reading energy frame      4 time    0.400         comparing energy file ./0.minim.edr and ./0.outp.edr
+Reading energy frame      4 time    0.400         comparing energy file ./ener1.edr and ./ener2.edr
 
 There are 31 and 50 terms in the energy files
 
@@ -103,7 +103,7 @@
 Coul. recip.     step   4:       932.888,  step   4:      375.412
 Potential        step   4:      -294.892,  step   4:     -1194.59
 Pressure         step   4:       242.456,  step   4:        62.96
-Vir-XX           step   4:      -736.2
+Vir-XX           step   4:      -736.257,
 Reading energy frame      5 time    5.000         
 Reading energy frame      5 time    0.500         
 Reading energy frame      6 time    7.000         
@@ -115,7 +115,7 @@
 Reading energy frame      9 time   12.000         
 Reading energy frame      9 time    0.900         
 Reading energy frame     10 time   14.000         
-Reading energy frame     10 time    1.000         57,  step   4:     -3.54811
+Reading energy frame     10 time    1.000           step   4:     -3.54811
 t (5.000000e+00 - 5.000000e-01)
 step (5 - 250)
 Angle            step   5:       92.7917,  step   5:      228.041
@@ -185,15 +185,15 @@
 LJ-14            step  14:       112.831,  step  14:      128.155
 Coulomb-14       step  14:       54.3835,  step  14:      112.113
 LJ (SR)          step  14:      -29.3721,  step  14:      18.6406
-Coulomb (SR)     step
+Coulomb (SR)     step  1
 Reading energy frame     11 time   15.000         
 Last energy frame read 10 time    1.000         
-GROMACS reminds you: "In my opinion, we don't devote nearly enough scientific research to finding a cure for jerks." (Bill Watterson)
+GROMACS reminds you: "I do not believe continuum electrostatics" (Arieh Warshel, Nobel lecture 2013)
 
-  14:      -1762.94,  step  14:     -2187.48
+4:      -1762.94,  step  14:     -2187.48
 Coul. recip.     step  14:       914.559,  step  14:      304.201
 Potential        step  14:      -557.441,  step  14:     -1306.67
 Pressure         step  14:       144.996,  step  14:     -10.3104
 Vir-XX           step  14:      -396.739,  step  14:      362.156
 
-End of file on ./0.outp.edr but not on ./0.minim.edr
+End of file on ./ener2.edr but not on ./ener1.edr
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/check_compare_topology.txt
--- a/test-data/check_compare_topology.txt	Wed May 25 12:42:00 2022 +0000
+++ b/test-data/check_compare_topology.txt	Thu Jul 21 14:46:22 2022 +0000
@@ -1,1229 +1,287 @@
                  :-) GROMACS - gmx check, 2022-conda_forge (-:
 
-Executable:   /home/aepetit/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
-Data prefix:  /home/aepetit/miniconda3/envs/__gromacs@2022
-Working dir:  /tmp/tmpr7sz9n9j/job_working_directory/000/26/working
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
 Command line:
-  gmx check -s1 ./0.nvt.tpr -s2 ./0.npt.tpr -abstol 0.1
+  gmx check -s1 ./top1.tpr -s2 ./top2.tpr -abstol 0.1
 
 Note: When comparing run input files, default tolerances are reduced.
-Reading file ./0.nvt.tpr, VERSION 2021.3-bioconda (single precision)
-Note: file tpx version 122, software tpx version 127
-Reading file ./0.npt.tpr, VERSION 2019.1 (single precision)
+Reading file ./top1.tpr, VERSION 2019.1 (single precision)
 Note: file tpx version 116, software tpx version 127
+Reading file ./top2.tpr, VERSION 2022-conda_forge (single precision)
 comparing inputrec
-inputrec->nsteps (10000 - 500)
-inputrec->nstlog (1000 - 50)
-inputrec->nstxout (1000 - 50)
-inputrec->nstvout (1000 - 50)
-inputrec->nstcalcenergy (100 - 50)
-inputrec->nstenergy (1000 - 50)
-inputrec->nstxout_compressed (1000 - 50)
-inputrec->ld_seed (1610448375 - -1065163585)
-inputrec->grpopts.nrdf[ 0] (1.839590e+02 - 1.810947e+02)
-inputrec->grpopts.nrdf[ 1] (1.326904e+04 - 5.905263e+00)
+inputrec->bContinuation (0 - 1)
+inputrec->epc (No - Parrinello-Rahman)
+inputrec->tau_p (1.000000e+00 - 2.000000e+00)
+inputrec->ref_p(x) ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 1.00000e+00  0.00000e+00  0.00000e+00)
+inputrec->ref_p(y) ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 0.00000e+00  1.00000e+00  0.00000e+00)
+inputrec->ref_p(z) ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 0.00000e+00  0.00000e+00  1.00000e+00)
+refcoord_scaling (COM - No)
+inputrec->posres_com ( 4.98028e-01  4.93806e-01  5.09595e-01) - ( 0.00000e+00  0.00000e+00  0.00000e+00)
+inputrec->posres_comB ( 4.98028e-01  4.93806e-01  5.09595e-01) - ( 0.00000e+00  0.00000e+00  0.00000e+00)
+inputrec->ld_seed (-1065163585 - -1245840145)
 comparing mtop topology
-natoms (6727 - 94)
-maxresnr (7 - 5)
 comparing force field parameters
-numTypes (262 - 238)
-ffparams->functype[100][100] (37 - 10)
-ffparams->iparams[100]1: c6= 0.00000000e+00, c12= 0.00000000e+00
-ffparams->iparams[100]2: c6= 1.09500000e+02, c12= 2.92880005e+02
-ffparams->functype[101][101] (37 - 10)
-ffparams->iparams[101]1: c6= 5.45299007e-03, c12= 2.01507737e-05
-ffparams->iparams[101]2: c6= 1.11199997e+02, c12= 6.69440002e+02
-ffparams->functype[102][102] (37 - 10)
-ffparams->iparams[102]1: c6= 1.33979821e-03, c12= 1.80431516e-06
-ffparams->iparams[102]2: c6= 1.10699997e+02, c12= 3.13799988e+02
-ffparams->functype[103][103] (37 - 10)
-ffparams->iparams[103]1: c6= 8.45954474e-03, c12= 3.84497616e-05
-ffparams->iparams[103]2: c6= 1.11099998e+02, c12= 5.27184021e+02
-ffparams->functype[104][104] (37 - 10)
-ffparams->iparams[104]1: c6= 5.88360708e-03, c12= 1.31513989e-05
-ffparams->iparams[104]2: c6= 1.12699997e+02, c12= 4.88273010e+02
-ffparams->functype[105][105] (37 - 10)
-ffparams->iparams[105]1: c6= 5.85993379e-03, c12= 2.25959539e-05
-ffparams->iparams[105]2: c6= 1.07800003e+02, c12= 2.76144012e+02
-ffparams->functype[106][106] (37 - 10)
-ffparams->iparams[106]1: c6= 1.21524953e-03, c12= 1.48444644e-06
-ffparams->iparams[106]2: c6= 1.20400002e+02, c12= 6.69440002e+02
-ffparams->functype[107][107] (37 - 10)
-ffparams->iparams[107]1: c6= 1.26093091e-03, c12= 1.23791813e-06
-ffparams->iparams[107]2: c6= 1.16599998e+02, c12= 5.85760010e+02
-ffparams->functype[108][108] (37 - 10)
-ffparams->iparams[108]1: c6= 1.46442037e-02, c12= 1.08785680e-04
-ffparams->iparams[108]2: c6= 1.22900002e+02, c12= 6.69440002e+02
-ffparams->functype[109][109] (37 - 10)
-ffparams->iparams[109]1: c6= 6.03819313e-03, c12= 1.62758570e-05
-ffparams->iparams[109]2: c6= 1.19800003e+02, c12= 2.92880005e+02
-ffparams->functype[110][110] (37 - 10)
-ffparams->iparams[110]1: c6= 2.88918032e-03, c12= 3.10176347e-06
-ffparams->iparams[110]2: c6= 1.21900002e+02, c12= 4.18399994e+02
-ffparams->functype[111][111] (37 - 10)
-ffparams->iparams[111]1: c6= 0.00000000e+00, c12= 0.00000000e+00
-ffparams->iparams[111]2: c6= 1.18400002e+02, c12= 3.17984009e+02
-ffparams->functype[112][112] (37 - 10)
-ffparams->iparams[112]1: c6= 2.24841340e-03, c12= 3.01484010e-06
-ffparams->iparams[112]2: c6= 1.09699997e+02, c12= 6.69440002e+02
-ffparams->functype[113][113] (37 - 10)
-ffparams->iparams[113]1: c6= 5.52434532e-04, c12= 2.69950931e-07
-ffparams->iparams[113]2: c6= 1.10099998e+02, c12= 5.27184021e+02
-ffparams->functype[114][114] (37 - 10)
-ffparams->iparams[114]1: c6= 3.48809687e-03, c12= 5.75262811e-06
-ffparams->iparams[114]2: c6= 1.14000000e+02, c12= 5.27184021e+02
-ffparams->functype[115][115] (37 - 10)
-ffparams->iparams[115]1: c6= 2.42596748e-03, c12= 1.96763335e-06
-ffparams->iparams[115]2: c6= 1.20000000e+02, c12= 5.85760010e+02
-ffparams->functype[116][116] (37 - 10)
-ffparams->iparams[116]1: c6= 2.41620746e-03, c12= 3.38067389e-06
-ffparams->iparams[116]2: c6= 1.20000000e+02, c12= 5.27184021e+02
-ffparams->functype[117][117] (37 - 10)
-ffparams->iparams[117]1: c6= 5.01079659e-04, c12= 2.22093973e-07
-ffparams->iparams[117]2: c6= 1.20000000e+02, c12= 2.92880005e+02
-ffparams->functype[118][118] (37 - 10)
-ffparams->iparams[118]1: c6= 5.19915193e-04, c12= 1.85209799e-07
-ffparams->iparams[118]2: c6= 1.18400002e+02, c12= 2.92880005e+02
-ffparams->functype[119][119] (37 - 10)
-ffparams->iparams[119]1: c6= 6.03819313e-03, c12= 1.62758570e-05
-ffparams->iparams[119]2: c6= 1.23199997e+02, c12= 4.18399994e+02
-ffparams->functype[120][120] (37 - 10)
-ffparams->iparams[120]1: c6= 2.48970860e-03, c12= 2.43509771e-06
-ffparams->iparams[120]2: c6= 1.17000000e+02, c12= 5.85760010e+02
-ffparams->iparams[121]1: thA= 1.09500e+02, ctA= 2.92880e+02, thB= 1.09500e+02, ctB= 2.92880e+02
-ffparams->iparams[121]2: thA= 1.26000e+02, ctA= 6.69440e+02, thB= 1.26000e+02, ctB= 6.69440e+02
-ffparams->functype[122][122] (10 - 19)
-ffparams->iparams[122]1: thA= 1.11200e+02, ctA= 6.69440e+02, thB= 1.11200e+02, ctB= 6.69440e+02
-ffparams->iparams[122]2: thA= 1.80000e+02, ctA= 4.39320e+01, thB= 2.80260e-45, ctB= 1.80000e+02
-ffparams->functype[123][123] (10 - 19)
-ffparams->iparams[123]1: thA= 1.10700e+02, ctA= 3.13800e+02, thB= 1.10700e+02, ctB= 3.13800e+02
-ffparams->iparams[123]2: thA= 1.80000e+02, ctA= 4.18400e+00, thB= 2.80260e-45, ctB= 1.80000e+02
-ffparams->functype[124][124] (10 - 19)
-ffparams->iparams[124]1: thA= 1.11100e+02, ctA= 5.27184e+02, thB= 1.11100e+02, ctB= 5.27184e+02
-ffparams->iparams[124]2: thA= 1.80000e+02, ctA= 4.60240e+00, thB= 2.80260e-45, ctB= 1.80000e+02
-ffparams->functype[125][125] (10 - 20)
-ffparams->iparams[125]1: thA= 1.12700e+02, ctA= 4.88273e+02, thB= 1.12700e+02, ctB= 4.88273e+02
-ffparams->iparams[125]2: thA= 5.46010e-01, ctA= 1.63803e+00, thB= 0.00000e+00, ctB=-2.18405e+00
-ffparams->functype[126][126] (10 - 20)
-ffparams->iparams[126]1: thA= 1.07800e+02, ctA= 2.76144e+02, thB= 1.07800e+02, ctB= 2.76144e+02
-ffparams->iparams[126]2: thA= 7.25920e-01, ctA= 2.17777e+00, thB= 0.00000e+00, ctB=-2.90370e+00
-ffparams->functype[127][127] (10 - 20)
-ffparams->iparams[127]1: thA= 1.20400e+02, ctA= 6.69440e+02, thB= 1.20400e+02, ctB= 6.69440e+02
-ffparams->iparams[127]2: thA= 1.27612e+00, ctA= 1.16734e+00, thB= 8.95380e-01, ctB=-3.33884e+00
-ffparams->functype[128][128] (10 - 20)
-ffparams->iparams[128]1: thA= 1.16600e+02, ctA= 5.85760e+02, thB= 1.16600e+02, ctB= 5.85760e+02
-ffparams->iparams[128]2: thA=-6.91824e+00, ctA= 4.67562e+00, thB= 2.24262e+00, ctB= 0.00000e+00
-ffparams->functype[129][129] (10 - 20)
-ffparams->iparams[129]1: thA= 1.22900e+02, ctA= 6.69440e+02, thB= 1.22900e+02, ctB= 6.69440e+02
-ffparams->iparams[129]2: thA= 9.70690e-01, ctA= 2.91206e+00, thB= 0.00000e+00, ctB=-3.88275e+00
-ffparams->functype[130][130] (10 - 20)
-ffparams->iparams[130]1: thA= 1.19800e+02, ctA= 2.92880e+02, thB= 1.19800e+02, ctB= 2.92880e+02
-ffparams->iparams[130]2: thA= 6.27600e-01, ctA= 1.88280e+00, thB= 0.00000e+00, ctB=-2.51040e+00
-ffparams->functype[131][131] (10 - 20)
-ffparams->iparams[131]1: thA= 1.21900e+02, ctA= 4.18400e+02, thB= 1.21900e+02, ctB= 4.18400e+02
-ffparams->iparams[131]2: thA=-1.58990e-01, ctA=-4.76980e-01, thB= 0.00000e+00, ctB= 6.35960e-01
-ffparams->functype[132][132] (10 - 20)
-ffparams->iparams[132]1: thA= 1.18400e+02, ctA= 3.17984e+02, thB= 1.18400e+02, ctB= 3.17984e+02
-ffparams->iparams[132]2: thA= 1.03638e+01, ctA=-6.60654e+00, thB=-1.04935e+01, ctB= 6.73624e+00
-ffparams->functype[133][133] (10 - 20)
-ffparams->iparams[133]1: thA= 1.09700e+02, ctA= 6.69440e+02, thB= 1.09700e+02, ctB= 6.69440e+02
-ffparams->iparams[133]2: thA= 5.00825e+00, ctA=-1.69870e+00, thB=-3.72380e-01, ctB=-2.93716e+00
-ffparams->functype[134][134] (10 - 20)
-ffparams->iparams[134]1: thA= 1.10100e+02, ctA= 5.27184e+02, thB= 1.10100e+02, ctB= 5.27184e+02
-ffparams->iparams[134]2: thA= 2.92880e+00, ctA=-1.46440e+00, thB= 2.09200e-01, ctB=-1.67360e+00
-ffparams->functype[135][135] (10 - 20)
-ffparams->iparams[135]1: thA= 1.14000e+02, ctA= 5.27184e+02, thB= 1.14000e+02, ctB= 5.27184e+02
-ffparams->iparams[135]2: thA= 5.77183e+00, ctA=-2.67148e+00, thB= 9.58140e-01, ctB=-4.05848e+00
-ffparams->functype[136][136] (10 - 20)
-ffparams->iparams[136]1: thA= 1.20000e+02, ctA= 5.85760e+02, thB= 1.20000e+02, ctB= 5.85760e+02
-ffparams->iparams[136]2: thA= 8.03330e-01, ctA= 2.40999e+00, thB= 0.00000e+00, ctB=-3.21331e+00
-ffparams->functype[137][137] (10 - 20)
-ffparams->iparams[137]1: thA= 1.20000e+02, ctA= 5.27184e+02, thB= 1.20000e+02, ctB= 5.27184e+02
-ffparams->iparams[137]2: thA= 2.05016e+01, ctA= 0.00000e+00, thB=-2.05016e+01, ctB= 0.00000e+00
-ffparams->functype[138][138] (10 - 20)
-ffparams->iparams[138]1: thA= 1.20000e+02, ctA= 2.92880e+02, thB= 1.20000e+02, ctB= 2.92880e+02
-ffparams->iparams[138]2: thA= 3.02880e+01, ctA=-4.81160e+00, thB=-2.54764e+01, ctB= 0.00000e+00
-ffparams->functype[139][139] (10 - 20)
-ffparams->iparams[139]1: thA= 1.18400e+02, ctA= 2.92880e+02, thB= 1.18400e+02, ctB= 2.92880e+02
-ffparams->iparams[139]2: thA= 2.54764e+01, ctA= 0.00000e+00, thB=-2.54764e+01, ctB= 0.00000e+00
-ffparams->functype[140][140] (10 - 20)
-ffparams->iparams[140]1: thA= 1.23200e+02, ctA= 4.18400e+02, thB= 1.23200e+02, ctB= 4.18400e+02
-ffparams->iparams[140]2: thA= 1.57025e+01, ctA= 3.17566e+01, thB=-3.66936e+00, ctB=-4.37897e+01
-ffparams->functype[141][141] (10 - 20)
-ffparams->iparams[141]1: thA= 1.17000e+02, ctA= 5.85760e+02, thB= 1.17000e+02, ctB= 5.85760e+02
-ffparams->iparams[141]2: thA=-1.03575e+01, ctA=-2.95872e+01, thB=-1.16734e+00, ctB= 4.11120e+01
-ffparams->functype[142][142] (10 - 20)
-ffparams->iparams[142]1: thA= 1.26000e+02, ctA= 6.69440e+02, thB= 1.26000e+02, ctB= 6.69440e+02
-ffparams->iparams[142]2: thA= 4.50199e+00, ctA= 7.82410e-01, thB=-1.60247e+00, ctB=-3.68192e+00
-ffparams->functype[143][143] (19 - 20)
-ffparams->iparams[143]1: phiA= 1.80000000e+02, cpA= 4.39319992e+01, phiB= 1.80000000e+02, cpB= 4.39319992e+01, mult=2
-ffparams->iparams[143]2: phiA= 4.22589988e-01, cpA= 2.70705009e+00, phiB= 0.00000000e+00, cpB= 0.00000000e+00, mult=-1069003770
-ffparams->functype[144][144] (19 - 20)
-ffparams->iparams[144]1: phiA= 1.80000000e+02, cpA= 4.18400002e+00, phiB= 1.80000000e+02, cpB= 4.18400002e+00, mult=2
-ffparams->iparams[144]2: phiA=-7.65670002e-01, cpA= 2.70705009e+00, phiB=-5.96639013e+00, cpB= 0.00000000e+00, mult=1082182882
-ffparams->functype[145][145] (19 - 20)
-ffparams->iparams[145]1: phiA= 1.80000000e+02, cpA= 4.60239983e+00, phiB= 1.80000000e+02, cpB= 4.60239983e+00, mult=2
-ffparams->iparams[145]2: phiA= 9.66499984e-01, cpA= 2.89950991e+00, phiB=-3.86600995e+00, cpB= 0.00000000e+00, mult=0
-ffparams->iparams[146]1: rbcA[0]= 5.46010017e-01, rbcA[1]= 1.63803005e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.18405008e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 5.46010017e-01, rbcB[1]= 1.63803005e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.18405008e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[146]2: rbcA[0]=-4.23421001e+00, rbcA[1]= 7.22159004e+00, rbcA[2]= 1.90789998e+00, rbcA[3]=-4.89527988e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-4.23421001e+00, rbcB[1]= 7.22159004e+00, rbcB[2]= 1.90789998e+00, rbcB[3]=-4.89527988e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[147]1: rbcA[0]= 7.25920022e-01, rbcA[1]= 2.17776990e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.90370011e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 7.25920022e-01, rbcB[1]= 2.17776990e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.90370011e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[147]2: rbcA[0]= 3.03339996e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.03339996e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.03339996e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.03339996e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[148]1: rbcA[0]= 1.27611995e+00, rbcA[1]= 1.16734004e+00, rbcA[2]= 8.95380020e-01, rbcA[3]=-3.33884001e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 1.27611995e+00, rbcB[1]= 1.16734004e+00, rbcB[2]= 8.95380020e-01, rbcB[3]=-3.33884001e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[148]2: rbcA[0]= 1.02319698e+01, rbcA[1]= 3.52082992e+00, rbcA[2]=-3.97899008e+00, rbcA[3]=-9.77381992e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 1.02319698e+01, rbcB[1]= 3.52082992e+00, rbcB[2]=-3.97899008e+00, rbcB[3]=-9.77381992e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[149]1: rbcA[0]=-6.91824007e+00, rbcA[1]= 4.67562008e+00, rbcA[2]= 2.24261999e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-6.91824007e+00, rbcB[1]= 4.67562008e+00, rbcB[2]= 2.24261999e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[149]2: rbcA[0]= 5.49777985e+00, rbcA[1]= 1.41838002e+00, rbcA[2]=-6.91615009e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 5.49777985e+00, rbcB[1]= 1.41838002e+00, rbcB[2]=-6.91615009e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[150]1: rbcA[0]= 9.70690012e-01, rbcA[1]= 2.91206002e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.88275003e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 9.70690012e-01, rbcB[1]= 2.91206002e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.88275003e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[150]2: rbcA[0]=-4.70699996e-01, rbcA[1]=-1.41209996e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 1.88279998e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-4.70699996e-01, rbcB[1]=-1.41209996e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 1.88279998e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[151]1: rbcA[0]= 6.27600014e-01, rbcA[1]= 1.88279998e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.51040006e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 6.27600014e-01, rbcB[1]= 1.88279998e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.51040006e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[151]2: rbcA[0]= 3.43088007e+00, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.43088007e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.43088007e+00, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.43088007e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[152]1: rbcA[0]=-1.58989996e-01, rbcA[1]=-4.76980001e-01, rbcA[2]= 0.00000000e+00, rbcA[3]= 6.35959983e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-1.58989996e-01, rbcB[1]=-4.76980001e-01, rbcB[2]= 0.00000000e+00, rbcB[3]= 6.35959983e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[152]2: rbcA[0]=-1.21755004e+00, rbcA[1]=-3.65264010e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 4.87018013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-1.21755004e+00, rbcB[1]=-3.65264010e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 4.87018013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[153]1: rbcA[0]= 1.03637600e+01, rbcA[1]=-6.60654020e+00, rbcA[2]=-1.04934702e+01, rbcA[3]= 6.73623991e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 1.03637600e+01, rbcB[1]=-6.60654020e+00, rbcB[2]=-1.04934702e+01, rbcB[3]= 6.73623991e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[153]2: rbcA[0]=-1.26775002e+00, rbcA[1]= 3.02084994e+00, rbcA[2]= 1.74473000e+00, rbcA[3]=-3.49781990e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-1.26775002e+00, rbcB[1]= 3.02084994e+00, rbcB[2]= 1.74473000e+00, rbcB[3]=-3.49781990e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[154]1: rbcA[0]= 5.00825024e+00, rbcA[1]=-1.69869995e+00, rbcA[2]=-3.72379988e-01, rbcA[3]=-2.93716002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 5.00825024e+00, rbcB[1]=-1.69869995e+00, rbcB[2]=-3.72379988e-01, rbcB[3]=-2.93716002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[154]2: rbcA[0]= 3.80117011e+00, rbcA[1]=-6.95172024e+00, rbcA[2]=-1.01671004e+00, rbcA[3]= 4.16726017e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.80117011e+00, rbcB[1]=-6.95172024e+00, rbcB[2]=-1.01671004e+00, rbcB[3]= 4.16726017e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[155]1: rbcA[0]= 2.92880011e+00, rbcA[1]=-1.46440005e+00, rbcA[2]= 2.09199995e-01, rbcA[3]=-1.67359996e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 2.92880011e+00, rbcB[1]=-1.46440005e+00, rbcB[2]= 2.09199995e-01, rbcB[3]=-1.67359996e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[155]2: rbcA[0]= 3.70279998e-01, rbcA[1]= 1.11085999e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-1.48114002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.70279998e-01, rbcB[1]= 1.11085999e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-1.48114002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[156]1: rbcA[0]= 5.77183008e+00, rbcA[1]=-2.67147994e+00, rbcA[2]= 9.58140016e-01, rbcA[3]=-4.05847979e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 5.77183008e+00, rbcB[1]=-2.67147994e+00, rbcB[2]= 9.58140016e-01, rbcB[3]=-4.05847979e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[156]2: rbcA[0]= 3.32042198e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.32042198e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.32042198e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.32042198e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[157]1: rbcA[0]= 8.03330004e-01, rbcA[1]= 2.40999007e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.21331000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 8.03330004e-01, rbcB[1]= 2.40999007e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.21331000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[157]2: rbcA[0]= 1.63176003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-1.63176003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 1.63176003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-1.63176003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[158][158] (20 - 33)
-ffparams->iparams[158]1: rbcA[0]= 2.05016003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.05016003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 2.05016003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.05016003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[158]2: rbcA[0]= 3.20536114e-04, rbcA[1]= 1.71928207e-07, rbcA[2]= 3.20536114e-04, rbcA[3]= 1.71928207e-07, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[159][159] (20 - 33)
-ffparams->iparams[159]1: rbcA[0]= 3.02879791e+01, rbcA[1]=-4.81160021e+00, rbcA[2]=-2.54763794e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.02879791e+01, rbcB[1]=-4.81160021e+00, rbcB[2]=-2.54763794e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[159]2: rbcA[0]= 1.30458479e-03, rbcA[1]= 1.92011203e-06, rbcA[2]= 1.30458479e-03, rbcA[3]= 1.92011203e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[160][160] (20 - 33)
-ffparams->iparams[160]1: rbcA[0]= 2.54763794e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.54763794e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 2.54763794e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.54763794e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[160]2: rbcA[0]= 1.40760513e-03, rbcA[1]= 1.25315830e-06, rbcA[2]= 1.40760513e-03, rbcA[3]= 1.25315830e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[161][161] (20 - 33)
-ffparams->iparams[161]1: rbcA[0]= 1.57025499e+01, rbcA[1]= 3.17565594e+01, rbcA[2]=-3.66935992e+00, rbcA[3]=-4.37897491e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 1.57025499e+01, rbcB[1]= 3.17565594e+01, rbcB[2]=-3.66935992e+00, rbcB[3]=-4.37897491e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[161]2: rbcA[0]= 1.67637295e-03, rbcA[1]= 1.97547138e-06, rbcA[2]= 1.67637295e-03, rbcA[3]= 1.97547138e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[162][162] (20 - 33)
-ffparams->iparams[162]1: rbcA[0]=-1.03574896e+01, rbcA[1]=-2.95871601e+01, rbcA[2]=-1.16734004e+00, rbcA[3]= 4.11119919e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-1.03574896e+01, rbcB[1]=-2.95871601e+01, rbcB[2]=-1.16734004e+00, rbcB[3]= 4.11119919e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[162]2: rbcA[0]= 0.00000000e+00, rbcA[1]= 0.00000000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[163][163] (20 - 33)
-ffparams->iparams[163]1: rbcA[0]= 4.50198984e+00, rbcA[1]= 7.82410026e-01, rbcA[2]=-1.60247004e+00, rbcA[3]=-3.68192005e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 4.50198984e+00, rbcB[1]= 7.82410026e-01, rbcB[2]=-1.60247004e+00, rbcB[3]=-3.68192005e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[163]2: rbcA[0]= 2.49447097e-04, rbcA[1]= 1.67110088e-07, rbcA[2]= 2.49447097e-04, rbcA[3]= 1.67110088e-07, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[164][164] (20 - 33)
-ffparams->iparams[164]1: rbcA[0]= 4.22589988e-01, rbcA[1]= 2.70705009e+00, rbcA[2]=-3.12964010e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 4.22589988e-01, rbcB[1]= 2.70705009e+00, rbcB[2]=-3.12964010e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[164]2: rbcA[0]= 1.01525197e-03, rbcA[1]= 1.86630257e-06, rbcA[2]= 1.01525197e-03, rbcA[3]= 1.86630257e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[165][165] (20 - 33)
-ffparams->iparams[165]1: rbcA[0]=-7.65670002e-01, rbcA[1]= 2.70705009e+00, rbcA[2]= 4.02501011e+00, rbcA[3]=-5.96639013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-7.65670002e-01, rbcB[1]= 2.70705009e+00, rbcB[2]= 4.02501011e+00, rbcB[3]=-5.96639013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[165]2: rbcA[0]= 6.12890653e-05, rbcA[1]= 1.49631507e-08, rbcA[2]= 6.12890653e-05, rbcA[3]= 1.49631507e-08, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[166][166] (20 - 33)
-ffparams->iparams[166]1: rbcA[0]= 9.66499984e-01, rbcA[1]= 2.89950991e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.86600995e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 9.66499984e-01, rbcB[1]= 2.89950991e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.86600995e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[166]2: rbcA[0]= 2.69145414e-04, rbcA[1]= 1.09064160e-07, rbcA[2]= 2.69145414e-04, rbcA[3]= 1.09064160e-07, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[167][167] (20 - 33)
-ffparams->iparams[167]1: rbcA[0]=-4.23421001e+00, rbcA[1]= 7.22159004e+00, rbcA[2]= 1.90789998e+00, rbcA[3]=-4.89527988e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-4.23421001e+00, rbcB[1]= 7.22159004e+00, rbcB[2]= 1.90789998e+00, rbcB[3]=-4.89527988e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[167]2: rbcA[0]= 1.09542510e-03, rbcA[1]= 1.21804135e-06, rbcA[2]= 1.09542510e-03, rbcA[3]= 1.21804135e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[168][168] (20 - 33)
-ffparams->iparams[168]1: rbcA[0]= 3.03339996e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.03339996e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.03339996e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.03339996e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[168]2: rbcA[0]= 3.86982108e-04, rbcA[1]= 3.18863499e-07, rbcA[2]= 3.86982108e-04, rbcA[3]= 3.18863499e-07, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[169][169] (20 - 33)
-ffparams->iparams[169]1: rbcA[0]= 1.02319698e+01, rbcA[1]= 3.52082992e+00, rbcA[2]=-3.97899008e+00, rbcA[3]=-9.77381992e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 1.02319698e+01, rbcB[1]= 3.52082992e+00, rbcB[2]=-3.97899008e+00, rbcB[3]=-9.77381992e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[169]2: rbcA[0]= 1.57502061e-03, rbcA[1]= 3.56110013e-06, rbcA[2]= 1.57502061e-03, rbcA[3]= 3.56110013e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[170][170] (20 - 33)
-ffparams->iparams[170]1: rbcA[0]= 5.49777985e+00, rbcA[1]= 1.41838002e+00, rbcA[2]=-6.91615009e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 5.49777985e+00, rbcB[1]= 1.41838002e+00, rbcB[2]=-6.91615009e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[170]2: rbcA[0]= 2.44342256e-03, rbcA[1]= 6.79494860e-06, rbcA[2]= 2.44342256e-03, rbcA[3]= 6.79494860e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[171][171] (20 - 33)
-ffparams->iparams[171]1: rbcA[0]=-4.70699996e-01, rbcA[1]=-1.41209996e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 1.88279998e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-4.70699996e-01, rbcB[1]=-1.41209996e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 1.88279998e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[171]2: rbcA[0]= 1.40194211e-03, rbcA[1]= 2.15310411e-06, rbcA[2]= 1.40194211e-03, rbcA[3]= 2.15310411e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[172][172] (20 - 33)
-ffparams->iparams[172]1: rbcA[0]= 3.43088007e+00, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.43088007e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.43088007e+00, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.43088007e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[172]2: rbcA[0]= 1.09101785e-03, rbcA[1]= 2.09276800e-06, rbcA[2]= 1.09101785e-03, rbcA[3]= 2.09276800e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[173][173] (20 - 33)
-ffparams->iparams[173]1: rbcA[0]=-1.21755004e+00, rbcA[1]=-3.65264010e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 4.87018013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-1.21755004e+00, rbcB[1]=-3.65264010e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 4.87018013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[173]2: rbcA[0]= 2.68062693e-04, rbcA[1]= 1.87387855e-07, rbcA[2]= 2.68062693e-04, rbcA[3]= 1.87387855e-07, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[174][174] (20 - 33)
-ffparams->iparams[174]1: rbcA[0]=-1.26775002e+00, rbcA[1]= 3.02084994e+00, rbcA[2]= 1.74473000e+00, rbcA[3]=-3.49781990e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]=-1.26775002e+00, rbcB[1]= 3.02084994e+00, rbcB[2]= 1.74473000e+00, rbcB[3]=-3.49781990e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[174]2: rbcA[0]= 2.26258271e-04, rbcA[1]= 1.37484790e-07, rbcA[2]= 2.26258271e-04, rbcA[3]= 1.37484790e-07, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[175][175] (20 - 33)
-ffparams->iparams[175]1: rbcA[0]= 3.80117011e+00, rbcA[1]=-6.95172024e+00, rbcA[2]=-1.01671004e+00, rbcA[3]= 4.16726017e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.80117011e+00, rbcB[1]=-6.95172024e+00, rbcB[2]=-1.01671004e+00, rbcB[3]= 4.16726017e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[175]2: rbcA[0]= 2.43143426e-04, rbcA[1]= 1.54167822e-07, rbcA[2]= 2.43143426e-04, rbcA[3]= 1.54167822e-07, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[176][176] (20 - 33)
-ffparams->iparams[176]1: rbcA[0]= 3.70279998e-01, rbcA[1]= 1.11085999e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-1.48114002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.70279998e-01, rbcB[1]= 1.11085999e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-1.48114002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[176]2: rbcA[0]= 1.17243768e-03, rbcA[1]= 2.34671188e-06, rbcA[2]= 1.17243768e-03, rbcA[3]= 2.34671188e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[177][177] (20 - 33)
-ffparams->iparams[177]1: rbcA[0]= 3.32042198e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.32042198e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 3.32042198e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.32042198e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[177]2: rbcA[0]= 1.69256027e-03, rbcA[1]= 3.99321743e-06, rbcA[2]= 1.69256027e-03, rbcA[3]= 3.99321743e-06, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[178][178] (20 - 33)
-ffparams->iparams[178]1: rbcA[0]= 1.63176003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-1.63176003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 1.63176003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-1.63176003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->iparams[178]2: rbcA[0]= 5.04237469e-05, rbcA[1]= 1.01280841e-08, rbcA[2]= 5.04237469e-05, rbcA[3]= 1.01280841e-08, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00
-rbcB[0]= 0.00000000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00
-ffparams->functype[181][181] (33 - 52)
-ffparams->iparams[181]1: c6A= 1.40760513e-03, c12A= 1.25315830e-06, c6B= 1.40760513e-03, c12B= 1.25315830e-06
-ffparams->iparams[181]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[182][182] (33 - 52)
-ffparams->iparams[182]1: c6A= 1.67637295e-03, c12A= 1.97547138e-06, c6B= 1.67637295e-03, c12B= 1.97547138e-06
-ffparams->iparams[182]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[183][183] (33 - 52)
-ffparams->iparams[183]1: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 0.00000000e+00
-ffparams->iparams[183]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[184][184] (33 - 52)
-ffparams->iparams[184]1: c6A= 2.49447097e-04, c12A= 1.67110088e-07, c6B= 2.49447097e-04, c12B= 1.67110088e-07
-ffparams->iparams[184]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[185][185] (33 - 52)
-ffparams->iparams[185]1: c6A= 1.01525197e-03, c12A= 1.86630257e-06, c6B= 1.01525197e-03, c12B= 1.86630257e-06
-ffparams->iparams[185]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[186][186] (33 - 52)
-ffparams->iparams[186]1: c6A= 6.12890653e-05, c12A= 1.49631507e-08, c6B= 6.12890653e-05, c12B= 1.49631507e-08
-ffparams->iparams[186]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[187][187] (33 - 52)
-ffparams->iparams[187]1: c6A= 2.69145414e-04, c12A= 1.09064160e-07, c6B= 2.69145414e-04, c12B= 1.09064160e-07
-ffparams->iparams[187]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[188][188] (33 - 52)
-ffparams->iparams[188]1: c6A= 1.09542510e-03, c12A= 1.21804135e-06, c6B= 1.09542510e-03, c12B= 1.21804135e-06
-ffparams->iparams[188]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[189][189] (33 - 52)
-ffparams->iparams[189]1: c6A= 3.86982108e-04, c12A= 3.18863499e-07, c6B= 3.86982108e-04, c12B= 3.18863499e-07
-ffparams->iparams[189]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[190][190] (33 - 52)
-ffparams->iparams[190]1: c6A= 1.57502061e-03, c12A= 3.56110013e-06, c6B= 1.57502061e-03, c12B= 3.56110013e-06
-ffparams->iparams[190]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[191][191] (33 - 52)
-ffparams->iparams[191]1: c6A= 2.44342256e-03, c12A= 6.79494860e-06, c6B= 2.44342256e-03, c12B= 6.79494860e-06
-ffparams->iparams[191]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[192][192] (33 - 52)
-ffparams->iparams[192]1: c6A= 1.40194211e-03, c12A= 2.15310411e-06, c6B= 1.40194211e-03, c12B= 2.15310411e-06
-ffparams->iparams[192]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[193][193] (33 - 52)
-ffparams->iparams[193]1: c6A= 1.09101785e-03, c12A= 2.09276800e-06, c6B= 1.09101785e-03, c12B= 2.09276800e-06
-ffparams->iparams[193]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[194][194] (33 - 52)
-ffparams->iparams[194]1: c6A= 2.68062693e-04, c12A= 1.87387855e-07, c6B= 2.68062693e-04, c12B= 1.87387855e-07
-ffparams->iparams[194]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[195][195] (33 - 52)
-ffparams->iparams[195]1: c6A= 2.26258271e-04, c12A= 1.37484790e-07, c6B= 2.26258271e-04, c12B= 1.37484790e-07
-ffparams->iparams[195]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[196][196] (33 - 52)
-ffparams->iparams[196]1: c6A= 2.43143426e-04, c12A= 1.54167822e-07, c6B= 2.43143426e-04, c12B= 1.54167822e-07
-ffparams->iparams[196]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[197][197] (33 - 52)
-ffparams->iparams[197]1: c6A= 1.17243768e-03, c12A= 2.34671188e-06, c6B= 1.17243768e-03, c12B= 2.34671188e-06
-ffparams->iparams[197]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[198][198] (33 - 52)
-ffparams->iparams[198]1: c6A= 1.69256027e-03, c12A= 3.99321743e-06, c6B= 1.69256027e-03, c12B= 3.99321743e-06
-ffparams->iparams[198]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[199][199] (33 - 52)
-ffparams->iparams[199]1: c6A= 5.04237469e-05, c12A= 1.01280841e-08, c6B= 5.04237469e-05, c12B= 1.01280841e-08
-ffparams->iparams[199]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[200][200] (33 - 52)
-ffparams->iparams[200]1: c6A= 2.34763342e-04, c12A= 1.14652082e-07, c6B= 2.34763342e-04, c12B= 1.14652082e-07
-ffparams->iparams[200]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[201][201] (33 - 52)
-ffparams->iparams[201]1: c6A= 5.76812672e-05, c12A= 1.02660236e-08, c6B= 5.76812672e-05, c12B= 1.02660236e-08
-ffparams->iparams[201]2: c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 1.00000000e+03
-ffparams->functype[224][224] (52 - 62)
-ffparams->iparams[224]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[224]2: pos0A=( 1.01000004e-01, 1.01000004e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[225][225] (52 - 62)
-ffparams->iparams[225]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[225]2: pos0A=( 1.47100002e-01, 1.47100002e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[226][226] (52 - 62)
-ffparams->iparams[226]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[226]2: pos0A=( 1.08999997e-01, 1.08999997e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[227][227] (52 - 62)
-ffparams->iparams[227]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[227]2: pos0A=( 1.52899995e-01, 1.52899995e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[228][228] (52 - 62)
-ffparams->iparams[228]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[228]2: pos0A=( 1.52199998e-01, 1.52199998e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[229][229] (52 - 62)
-ffparams->iparams[229]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[229]2: pos0A=( 1.22900002e-01, 1.22900002e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[230][230] (52 - 62)
-ffparams->iparams[230]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[230]2: pos0A=( 1.33499995e-01, 1.33499995e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[231][231] (52 - 62)
-ffparams->iparams[231]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[231]2: pos0A=( 1.44899994e-01, 1.44899994e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[232][232] (52 - 62)
-ffparams->iparams[232]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[232]2: pos0A=( 1.50999993e-01, 1.50999993e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[233][233] (52 - 62)
-ffparams->iparams[233]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[233]2: pos0A=( 1.40000001e-01, 1.40000001e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[234][234] (52 - 62)
-ffparams->iparams[234]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[234]2: pos0A=( 1.08000003e-01, 1.08000003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[235][235] (52 - 62)
-ffparams->iparams[235]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[235]2: pos0A=( 1.46300003e-01, 1.46300003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[236][236] (52 - 62)
-ffparams->iparams[236]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[236]2: pos0A=( 1.34000003e-01, 1.34000003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
-ffparams->functype[237][237] (52 - 62)
-ffparams->iparams[237]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
-ffparams->iparams[237]2: pos0A=( 1.25000000e-01, 1.25000000e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+numTypes (238 - 195)
+ffparams->functype[181][181] (52 - 62)
+ffparams->iparams[181]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[181]2: pos0A=( 1.01000004e-01, 1.01000004e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[182][182] (52 - 62)
+ffparams->iparams[182]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[182]2: pos0A=( 1.47100002e-01, 1.47100002e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[183][183] (52 - 62)
+ffparams->iparams[183]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[183]2: pos0A=( 1.08999997e-01, 1.08999997e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[184][184] (52 - 62)
+ffparams->iparams[184]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[184]2: pos0A=( 1.52899995e-01, 1.52899995e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[185][185] (52 - 62)
+ffparams->iparams[185]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[185]2: pos0A=( 1.52199998e-01, 1.52199998e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[186][186] (52 - 62)
+ffparams->iparams[186]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[186]2: pos0A=( 1.22900002e-01, 1.22900002e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[187][187] (52 - 62)
+ffparams->iparams[187]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[187]2: pos0A=( 1.33499995e-01, 1.33499995e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[188][188] (52 - 62)
+ffparams->iparams[188]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[188]2: pos0A=( 1.44899994e-01, 1.44899994e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[189][189] (52 - 62)
+ffparams->iparams[189]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[189]2: pos0A=( 1.50999993e-01, 1.50999993e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[190][190] (52 - 62)
+ffparams->iparams[190]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[190]2: pos0A=( 1.40000001e-01, 1.40000001e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[191][191] (52 - 62)
+ffparams->iparams[191]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[191]2: pos0A=( 1.08000003e-01, 1.08000003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[192][192] (52 - 62)
+ffparams->iparams[192]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[192]2: pos0A=( 1.46300003e-01, 1.46300003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[193][193] (52 - 62)
+ffparams->iparams[193]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[193]2: pos0A=( 1.34000003e-01, 1.34000003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
+ffparams->functype[194][194] (52 - 62)
+ffparams->iparams[194]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
+ffparams->iparams[194]2: pos0A=( 1.25000000e-01, 1.25000000e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
 comparing molecule types
 comparing atoms
-atoms->nr (94 - 92)
-atoms->nres (7 - 5)
 comparing t_resinfo
 comparing t_resinfo
 comparing t_resinfo
 comparing t_resinfo
 comparing t_resinfo
 comparing InteractionLists
-InteractionList entry[0] (121 - 100)
-InteractionList entry[4] (121 - 100)
-InteractionList entry[8] (121 - 100)
-InteractionList entry[12] (121 - 100)
-InteractionList entry[16] (121 - 100)
-InteractionList entry[20] (121 - 100)
-InteractionList entry[24] (121 - 100)
-InteractionList entry[28] (122 - 101)
-InteractionList entry[32] (122 - 101)
-InteractionList entry[36] (123 - 102)
-InteractionList entry[40] (121 - 100)
-InteractionList entry[44] (124 - 103)
-InteractionList entry[48] (123 - 102)
-InteractionList entry[52] (123 - 102)
-InteractionList entry[56] (125 - 104)
-InteractionList entry[60] (126 - 105)
-InteractionList entry[64] (123 - 102)
-InteractionList entry[68] (123 - 102)
-InteractionList entry[72] (123 - 102)
-InteractionList entry[76] (123 - 102)
-InteractionList entry[80] (125 - 104)
-InteractionList entry[84] (126 - 105)
-InteractionList entry[88] (123 - 102)
-InteractionList entry[92] (123 - 102)
-InteractionList entry[96] (123 - 102)
-InteractionList entry[100] (123 - 102)
-InteractionList entry[104] (125 - 104)
-InteractionList entry[108] (126 - 105)
-InteractionList entry[112] (123 - 102)
-InteractionList entry[116] (123 - 102)
-InteractionList entry[120] (123 - 102)
-InteractionList entry[124] (123 - 102)
-InteractionList entry[128] (122 - 101)
-InteractionList entry[132] (126 - 105)
-InteractionList entry[136] (121 - 100)
-InteractionList entry[140] (121 - 100)
-InteractionList entry[144] (121 - 100)
-InteractionList entry[148] (121 - 100)
-InteractionList entry[152] (121 - 100)
-InteractionList entry[156] (121 - 100)
-InteractionList entry[160] (121 - 100)
-InteractionList entry[164] (121 - 100)
-InteractionList entry[168] (127 - 106)
-InteractionList entry[172] (128 - 107)
-InteractionList entry[176] (129 - 108)
-InteractionList entry[180] (130 - 109)
-InteractionList entry[184] (131 - 110)
-InteractionList entry[188] (132 - 111)
-InteractionList entry[192] (121 - 100)
-InteractionList entry[196] (133 - 112)
-InteractionList entry[200] (134 - 113)
-InteractionList entry[204] (123 - 102)
-InteractionList entry[208] (121 - 100)
-InteractionList entry[212] (124 - 103)
-InteractionList entry[216] (123 - 102)
-InteractionList entry[220] (125 - 104)
-InteractionList entry[224] (125 - 104)
-InteractionList entry[228] (123 - 102)
-InteractionList entry[232] (123 - 102)
-InteractionList entry[236] (125 - 104)
-InteractionList entry[240] (123 - 102)
-InteractionList entry[244] (123 - 102)
-InteractionList entry[248] (123 - 102)
-InteractionList entry[252] (126 - 105)
-InteractionList entry[256] (126 - 105)
-InteractionList entry[260] (126 - 105)
-InteractionList entry[264] (123 - 102)
-InteractionList entry[268] (123 - 102)
-InteractionList entry[272] (123 - 102)
-InteractionList entry[276] (126 - 105)
-InteractionList entry[280] (126 - 105)
-InteractionList entry[284] (126 - 105)
-InteractionList entry[288] (127 - 106)
-InteractionList entry[292] (128 - 107)
-InteractionList entry[296] (129 - 108)
-InteractionList entry[300] (130 - 109)
-InteractionList entry[304] (131 - 110)
-InteractionList entry[308] (132 - 111)
-InteractionList entry[312] (121 - 100)
-InteractionList entry[316] (133 - 112)
-InteractionList entry[320] (134 - 113)
-InteractionList entry[324] (123 - 102)
-InteractionList entry[328] (121 - 100)
-InteractionList entry[332] (124 - 103)
-InteractionList entry[336] (123 - 102)
-InteractionList entry[340] (123 - 102)
-InteractionList entry[344] (135 - 114)
-InteractionList entry[348] (126 - 105)
-InteractionList entry[352] (121 - 100)
-InteractionList entry[356] (121 - 100)
-InteractionList entry[360] (136 - 115)
-InteractionList entry[364] (136 - 115)
-InteractionList entry[368] (137 - 116)
-InteractionList entry[372] (138 - 117)
-InteractionList entry[376] (137 - 116)
-InteractionList entry[380] (138 - 117)
-InteractionList entry[384] (138 - 117)
-InteractionList entry[388] (137 - 116)
-InteractionList entry[392] (138 - 117)
-InteractionList entry[396] (138 - 117)
-InteractionList entry[400] (137 - 116)
-InteractionList entry[404] (138 - 117)
-InteractionList entry[408] (138 - 117)
-InteractionList entry[412] (137 - 116)
-InteractionList entry[416] (138 - 117)
-InteractionList entry[420] (137 - 116)
-InteractionList entry[424] (138 - 117)
-InteractionList entry[428] (138 - 117)
-InteractionList entry[432] (127 - 106)
-InteractionList entry[436] (128 - 107)
-InteractionList entry[440] (129 - 108)
-InteractionList entry[444] (130 - 109)
-InteractionList entry[448] (131 - 110)
-InteractionList entry[452] (132 - 111)
-InteractionList entry[456] (121 - 100)
-InteractionList entry[460] (121 - 100)
-InteractionList entry[464] (134 - 113)
-InteractionList entry[468] (126 - 105)
-InteractionList entry[472] (121 - 100)
-InteractionList entry[476] (121 - 100)
-InteractionList entry[480] (127 - 106)
-InteractionList entry[484] (128 - 107)
-InteractionList entry[488] (129 - 108)
-InteractionList entry[492] (130 - 109)
-InteractionList entry[496] (131 - 110)
-InteractionList entry[500] (132 - 111)
-InteractionList entry[504] (121 - 100)
-InteractionList entry[508] (133 - 112)
-InteractionList entry[512] (134 - 113)
-InteractionList entry[516] (123 - 102)
-InteractionList entry[520] (121 - 100)
-InteractionList entry[524] (124 - 103)
-InteractionList entry[528] (123 - 102)
-InteractionList entry[532] (123 - 102)
-InteractionList entry[536] (125 - 104)
-InteractionList entry[540] (126 - 105)
-InteractionList entry[544] (123 - 102)
-InteractionList entry[548] (123 - 102)
-InteractionList entry[552] (123 - 102)
-InteractionList entry[556] (123 - 102)
-InteractionList entry[560] (125 - 104)
-InteractionList entry[564] (126 - 105)
-InteractionList entry[568] (123 - 102)
-InteractionList entry[572] (123 - 102)
-InteractionList entry[576] (123 - 102)
-InteractionList entry[580] (123 - 102)
-InteractionList entry[584] (122 - 101)
-InteractionList entry[588] (126 - 105)
-InteractionList entry[592] (121 - 100)
-InteractionList entry[596] (121 - 100)
-InteractionList entry[600] (139 - 118)
-InteractionList entry[604] (140 - 119)
-InteractionList entry[608] (138 - 117)
-InteractionList entry[612] (136 - 115)
-InteractionList entry[616] (136 - 115)
-InteractionList entry[620] (136 - 115)
-InteractionList entry[624] (138 - 117)
-InteractionList entry[628] (138 - 117)
-InteractionList entry[632] (138 - 117)
-InteractionList entry[636] (138 - 117)
-InteractionList entry[640] (138 - 117)
-InteractionList entry[644] (138 - 117)
-InteractionList entry[648] (141 - 120)
-InteractionList entry[652] (141 - 120)
-InteractionList entry[656] (142 - 121)
-InteractionList entry[0] (143 - 122)
-InteractionList entry[5] (144 - 123)
-InteractionList entry[10] (143 - 122)
-InteractionList entry[15] (144 - 123)
-InteractionList entry[20] (143 - 122)
-InteractionList entry[25] (145 - 124)
-InteractionList entry[30] (145 - 124)
-InteractionList entry[35] (145 - 124)
-InteractionList entry[40] (145 - 124)
-InteractionList entry[45] (145 - 124)
-InteractionList entry[50] (145 - 124)
-InteractionList entry[55] (144 - 123)
-InteractionList entry[60] (143 - 122)
-InteractionList entry[65] (144 - 123)
-InteractionList entry[70] (143 - 122)
-InteractionList entry[75] (144 - 123)
-InteractionList entry[80] (143 - 122)
-InteractionList entry[85] (144 - 123)
-InteractionList entry[90] (144 - 123)
-InteractionList entry[0] (146 - 125)
-InteractionList entry[5] (147 - 126)
-InteractionList entry[10] (147 - 126)
-InteractionList entry[15] (146 - 125)
-InteractionList entry[20] (147 - 126)
-InteractionList entry[25] (147 - 126)
-InteractionList entry[30] (146 - 125)
-InteractionList entry[35] (147 - 126)
-InteractionList entry[40] (147 - 126)
-InteractionList entry[45] (148 - 127)
-InteractionList entry[50] (149 - 128)
-InteractionList entry[55] (150 - 129)
-InteractionList entry[60] (150 - 129)
-InteractionList entry[65] (151 - 130)
-InteractionList entry[70] (151 - 130)
-InteractionList entry[75] (151 - 130)
-InteractionList entry[80] (152 - 131)
-InteractionList entry[85] (152 - 131)
-InteractionList entry[90] (153 - 132)
-InteractionList entry[95] (154 - 133)
-InteractionList entry[100] (151 - 130)
-InteractionList entry[105] (151 - 130)
-InteractionList entry[110] (155 - 134)
-InteractionList entry[115] (151 - 130)
-InteractionList entry[120] (151 - 130)
-InteractionList entry[125] (151 - 130)
-InteractionList entry[130] (151 - 130)
-InteractionList entry[135] (151 - 130)
-InteractionList entry[140] (151 - 130)
-InteractionList entry[145] (151 - 130)
-InteractionList entry[150] (151 - 130)
-InteractionList entry[155] (155 - 134)
-InteractionList entry[160] (151 - 130)
-InteractionList entry[165] (151 - 130)
-InteractionList entry[170] (151 - 130)
-InteractionList entry[175] (151 - 130)
-InteractionList entry[180] (151 - 130)
-InteractionList entry[185] (151 - 130)
-InteractionList entry[190] (151 - 130)
-InteractionList entry[195] (151 - 130)
-InteractionList entry[200] (156 - 135)
-InteractionList entry[205] (151 - 130)
-InteractionList entry[210] (151 - 130)
-InteractionList entry[215] (157 - 136)
-InteractionList entry[220] (151 - 130)
-InteractionList entry[225] (151 - 130)
-InteractionList entry[230] (157 - 136)
-InteractionList entry[235] (147 - 126)
-InteractionList entry[240] (147 - 126)
-InteractionList entry[245] (147 - 126)
-InteractionList entry[250] (146 - 125)
-InteractionList entry[255] (146 - 125)
-InteractionList entry[260] (146 - 125)
-InteractionList entry[265] (146 - 125)
-InteractionList entry[270] (146 - 125)
-InteractionList entry[275] (146 - 125)
-InteractionList entry[280] (158 - 137)
-InteractionList entry[285] (159 - 138)
-InteractionList entry[290] (158 - 137)
-InteractionList entry[295] (160 - 139)
-InteractionList entry[300] (161 - 140)
-InteractionList entry[305] (162 - 141)
-InteractionList entry[310] (163 - 142)
-InteractionList entry[315] (163 - 142)
-InteractionList entry[320] (164 - 143)
-InteractionList entry[325] (164 - 143)
-InteractionList entry[330] (150 - 129)
-InteractionList entry[335] (151 - 130)
-InteractionList entry[340] (151 - 130)
-InteractionList entry[345] (151 - 130)
-InteractionList entry[350] (152 - 131)
-InteractionList entry[355] (153 - 132)
-InteractionList entry[360] (154 - 133)
-InteractionList entry[365] (151 - 130)
-InteractionList entry[370] (151 - 130)
-InteractionList entry[375] (151 - 130)
-InteractionList entry[380] (151 - 130)
-InteractionList entry[385] (151 - 130)
-InteractionList entry[390] (151 - 130)
-InteractionList entry[395] (151 - 130)
-InteractionList entry[400] (151 - 130)
-InteractionList entry[405] (151 - 130)
-InteractionList entry[410] (151 - 130)
-InteractionList entry[415] (151 - 130)
-InteractionList entry[420] (151 - 130)
-InteractionList entry[425] (151 - 130)
-InteractionList entry[430] (151 - 130)
-InteractionList entry[435] (151 - 130)
-InteractionList entry[440] (151 - 130)
-InteractionList entry[445] (151 - 130)
-InteractionList entry[450] (151 - 130)
-InteractionList entry[455] (158 - 137)
-InteractionList entry[460] (159 - 138)
-InteractionList entry[465] (158 - 137)
-InteractionList entry[470] (160 - 139)
-InteractionList entry[475] (161 - 140)
-InteractionList entry[480] (162 - 141)
-InteractionList entry[485] (150 - 129)
-InteractionList entry[490] (150 - 129)
-InteractionList entry[495] (165 - 144)
-InteractionList entry[500] (151 - 130)
-InteractionList entry[505] (151 - 130)
-InteractionList entry[510] (166 - 145)
-InteractionList entry[515] (152 - 131)
-InteractionList entry[520] (152 - 131)
-InteractionList entry[525] (167 - 146)
-InteractionList entry[530] (153 - 132)
-InteractionList entry[535] (154 - 133)
-InteractionList entry[540] (168 - 147)
-InteractionList entry[545] (168 - 147)
-InteractionList entry[550] (168 - 147)
-InteractionList entry[555] (168 - 147)
-InteractionList entry[560] (168 - 147)
-InteractionList entry[565] (168 - 147)
-InteractionList entry[570] (168 - 147)
-InteractionList entry[575] (168 - 147)
-InteractionList entry[580] (168 - 147)
-InteractionList entry[585] (168 - 147)
-InteractionList entry[590] (168 - 147)
-InteractionList entry[595] (168 - 147)
-InteractionList entry[600] (168 - 147)
-InteractionList entry[605] (168 - 147)
-InteractionList entry[610] (168 - 147)
-InteractionList entry[615] (168 - 147)
-InteractionList entry[620] (168 - 147)
-InteractionList entry[625] (168 - 147)
-InteractionList entry[630] (168 - 147)
-InteractionList entry[635] (168 - 147)
-InteractionList entry[640] (168 - 147)
-InteractionList entry[645] (168 - 147)
-InteractionList entry[650] (168 - 147)
-InteractionList entry[655] (168 - 147)
-InteractionList entry[660] (158 - 137)
-InteractionList entry[665] (159 - 138)
-InteractionList entry[670] (158 - 137)
-InteractionList entry[675] (160 - 139)
-InteractionList entry[680] (162 - 141)
-InteractionList entry[685] (153 - 132)
-InteractionList entry[690] (158 - 137)
-InteractionList entry[695] (159 - 138)
-InteractionList entry[700] (158 - 137)
-InteractionList entry[705] (160 - 139)
-InteractionList entry[710] (161 - 140)
-InteractionList entry[715] (162 - 141)
-InteractionList entry[720] (169 - 148)
-InteractionList entry[725] (170 - 149)
-InteractionList entry[730] (150 - 129)
-InteractionList entry[735] (150 - 129)
-InteractionList entry[740] (151 - 130)
-InteractionList entry[745] (151 - 130)
-InteractionList entry[750] (151 - 130)
-InteractionList entry[755] (171 - 150)
-InteractionList entry[760] (171 - 150)
-InteractionList entry[765] (172 - 151)
-InteractionList entry[770] (172 - 151)
-InteractionList entry[775] (172 - 151)
-InteractionList entry[780] (172 - 151)
-InteractionList entry[785] (151 - 130)
-InteractionList entry[790] (151 - 130)
-InteractionList entry[795] (155 - 134)
-InteractionList entry[800] (151 - 130)
-InteractionList entry[805] (151 - 130)
-InteractionList entry[810] (151 - 130)
-InteractionList entry[815] (151 - 130)
-InteractionList entry[820] (151 - 130)
-InteractionList entry[825] (151 - 130)
-InteractionList entry[830] (151 - 130)
-InteractionList entry[835] (151 - 130)
-InteractionList entry[840] (156 - 135)
-InteractionList entry[845] (151 - 130)
-InteractionList entry[850] (151 - 130)
-InteractionList entry[855] (173 - 152)
-InteractionList entry[860] (151 - 130)
-InteractionList entry[865] (151 - 130)
-InteractionList entry[870] (173 - 152)
-InteractionList entry[875] (174 - 153)
-InteractionList entry[880] (175 - 154)
-InteractionList entry[885] (176 - 155)
-InteractionList entry[890] (176 - 155)
-InteractionList entry[895] (177 - 156)
-InteractionList entry[900] (177 - 156)
-InteractionList entry[905] (178 - 157)
-InteractionList entry[910] (178 - 157)
-InteractionList entry[915] (178 - 157)
-InteractionList entry[920] (178 - 157)
-InteractionList entry[925] (178 - 157)
-InteractionList entry[930] (178 - 157)
-InteractionList entry[935] (178 - 157)
-InteractionList entry[940] (178 - 157)
-InteractionList entry[945] (178 - 157)
-InteractionList entry[950] (178 - 157)
-InteractionList entry[0] (179 - 158)
-InteractionList entry[3] (179 - 158)
-InteractionList entry[6] (180 - 159)
-InteractionList entry[9] (181 - 160)
-InteractionList entry[12] (182 - 161)
-InteractionList entry[15] (183 - 162)
-InteractionList entry[18] (183 - 162)
-InteractionList entry[21] (183 - 162)
-InteractionList entry[24] (183 - 162)
-InteractionList entry[27] (183 - 162)
-InteractionList entry[30] (183 - 162)
-InteractionList entry[33] (183 - 162)
-InteractionList entry[36] (183 - 162)
-InteractionList entry[39] (183 - 162)
-InteractionList entry[42] (184 - 163)
-InteractionList entry[45] (184 - 163)
-InteractionList entry[48] (185 - 164)
-InteractionList entry[51] (183 - 162)
-InteractionList entry[54] (185 - 164)
-InteractionList entry[57] (186 - 165)
-InteractionList entry[60] (186 - 165)
-InteractionList entry[63] (184 - 163)
-InteractionList entry[66] (187 - 166)
-InteractionList entry[69] (179 - 158)
-InteractionList entry[72] (184 - 163)
-InteractionList entry[75] (184 - 163)
-InteractionList entry[78] (185 - 164)
-InteractionList entry[81] (188 - 167)
-InteractionList entry[84] (180 - 159)
-InteractionList entry[87] (186 - 165)
-InteractionList entry[90] (186 - 165)
-InteractionList entry[93] (184 - 163)
-InteractionList entry[96] (189 - 168)
-InteractionList entry[99] (186 - 165)
-InteractionList entry[102] (186 - 165)
-InteractionList entry[105] (184 - 163)
-InteractionList entry[108] (189 - 168)
-InteractionList entry[111] (184 - 163)
-InteractionList entry[114] (184 - 163)
-InteractionList entry[117] (180 - 159)
-InteractionList entry[120] (190 - 169)
-InteractionList entry[123] (186 - 165)
-InteractionList entry[126] (186 - 165)
-InteractionList entry[129] (184 - 163)
-InteractionList entry[132] (186 - 165)
-InteractionList entry[135] (186 - 165)
-InteractionList entry[138] (184 - 163)
-InteractionList entry[141] (183 - 162)
-InteractionList entry[144] (183 - 162)
-InteractionList entry[147] (183 - 162)
-InteractionList entry[150] (186 - 165)
-InteractionList entry[153] (186 - 165)
-InteractionList entry[156] (179 - 158)
-InteractionList entry[159] (186 - 165)
-InteractionList entry[162] (186 - 165)
-InteractionList entry[165] (179 - 158)
-InteractionList entry[168] (183 - 162)
-InteractionList entry[171] (183 - 162)
-InteractionList entry[174] (183 - 162)
-InteractionList entry[177] (183 - 162)
-InteractionList entry[180] (183 - 162)
-InteractionList entry[183] (183 - 162)
-InteractionList entry[186] (189 - 168)
-InteractionList entry[189] (190 - 169)
-InteractionList entry[192] (191 - 170)
-InteractionList entry[195] (183 - 162)
-InteractionList entry[198] (188 - 167)
-InteractionList entry[201] (179 - 158)
-InteractionList entry[204] (180 - 159)
-InteractionList entry[207] (180 - 159)
-InteractionList entry[210] (181 - 160)
-InteractionList entry[213] (182 - 161)
-InteractionList entry[216] (183 - 162)
-InteractionList entry[219] (183 - 162)
-InteractionList entry[222] (183 - 162)
-InteractionList entry[225] (184 - 163)
-InteractionList entry[228] (184 - 163)
-InteractionList entry[231] (184 - 163)
-InteractionList entry[234] (184 - 163)
-InteractionList entry[237] (184 - 163)
-InteractionList entry[240] (184 - 163)
-InteractionList entry[243] (183 - 162)
-InteractionList entry[246] (185 - 164)
-InteractionList entry[249] (186 - 165)
-InteractionList entry[252] (184 - 163)
-InteractionList entry[255] (184 - 163)
-InteractionList entry[258] (187 - 166)
-InteractionList entry[261] (179 - 158)
-InteractionList entry[264] (188 - 167)
-InteractionList entry[267] (180 - 159)
-InteractionList entry[270] (186 - 165)
-InteractionList entry[273] (186 - 165)
-InteractionList entry[276] (186 - 165)
-InteractionList entry[279] (186 - 165)
-InteractionList entry[282] (186 - 165)
-InteractionList entry[285] (186 - 165)
-InteractionList entry[288] (189 - 168)
-InteractionList entry[291] (184 - 163)
-InteractionList entry[294] (184 - 163)
-InteractionList entry[297] (184 - 163)
-InteractionList entry[300] (190 - 169)
-InteractionList entry[303] (184 - 163)
-InteractionList entry[306] (184 - 163)
-InteractionList entry[309] (184 - 163)
-InteractionList entry[312] (190 - 169)
-InteractionList entry[315] (189 - 168)
-InteractionList entry[318] (190 - 169)
-InteractionList entry[321] (191 - 170)
-InteractionList entry[324] (183 - 162)
-InteractionList entry[327] (188 - 167)
-InteractionList entry[330] (179 - 158)
-InteractionList entry[333] (179 - 158)
-InteractionList entry[336] (192 - 171)
-InteractionList entry[339] (181 - 160)
-InteractionList entry[342] (182 - 161)
-InteractionList entry[345] (183 - 162)
-InteractionList entry[348] (183 - 162)
-InteractionList entry[351] (183 - 162)
-InteractionList entry[354] (193 - 172)
-InteractionList entry[357] (193 - 172)
-InteractionList entry[360] (183 - 162)
-InteractionList entry[363] (185 - 164)
-InteractionList entry[366] (186 - 165)
-InteractionList entry[369] (186 - 165)
-InteractionList entry[372] (194 - 173)
-InteractionList entry[375] (187 - 166)
-InteractionList entry[378] (179 - 158)
-InteractionList entry[381] (195 - 174)
-InteractionList entry[384] (195 - 174)
-InteractionList entry[387] (193 - 172)
-InteractionList entry[390] (193 - 172)
-InteractionList entry[393] (188 - 167)
-InteractionList entry[396] (180 - 159)
-InteractionList entry[399] (194 - 173)
-InteractionList entry[402] (194 - 173)
-InteractionList entry[405] (189 - 168)
-InteractionList entry[408] (194 - 173)
-InteractionList entry[411] (194 - 173)
-InteractionList entry[414] (189 - 168)
-InteractionList entry[417] (196 - 175)
-InteractionList entry[420] (196 - 175)
-InteractionList entry[423] (197 - 176)
-InteractionList entry[426] (198 - 177)
-InteractionList entry[429] (196 - 175)
-InteractionList entry[432] (197 - 176)
-InteractionList entry[435] (196 - 175)
-InteractionList entry[438] (196 - 175)
-InteractionList entry[441] (199 - 178)
-InteractionList entry[444] (196 - 175)
-InteractionList entry[447] (197 - 176)
-InteractionList entry[450] (196 - 175)
-InteractionList entry[453] (199 - 178)
-InteractionList entry[456] (196 - 175)
-InteractionList entry[459] (196 - 175)
-InteractionList entry[462] (196 - 175)
-InteractionList entry[465] (199 - 178)
-InteractionList entry[468] (199 - 178)
-InteractionList entry[471] (189 - 168)
-InteractionList entry[474] (189 - 168)
-InteractionList entry[477] (191 - 170)
-InteractionList entry[480] (183 - 162)
-InteractionList entry[483] (188 - 167)
-InteractionList entry[486] (181 - 160)
-InteractionList entry[489] (182 - 161)
-InteractionList entry[492] (183 - 162)
-InteractionList entry[495] (183 - 162)
-InteractionList entry[498] (183 - 162)
-InteractionList entry[501] (183 - 162)
-InteractionList entry[504] (185 - 164)
-InteractionList entry[507] (187 - 166)
-InteractionList entry[510] (179 - 158)
-InteractionList entry[513] (187 - 166)
-InteractionList entry[516] (179 - 158)
-InteractionList entry[519] (189 - 168)
-InteractionList entry[522] (190 - 169)
-InteractionList entry[525] (191 - 170)
-InteractionList entry[528] (183 - 162)
-InteractionList entry[531] (188 - 167)
-InteractionList entry[534] (179 - 158)
-InteractionList entry[537] (179 - 158)
-InteractionList entry[540] (180 - 159)
-InteractionList entry[543] (181 - 160)
-InteractionList entry[546] (181 - 160)
-InteractionList entry[549] (183 - 162)
-InteractionList entry[552] (183 - 162)
-InteractionList entry[555] (183 - 162)
-InteractionList entry[558] (184 - 163)
-InteractionList entry[561] (184 - 163)
-InteractionList entry[564] (185 - 164)
-InteractionList entry[567] (186 - 165)
-InteractionList entry[570] (186 - 165)
-InteractionList entry[573] (184 - 163)
-InteractionList entry[576] (187 - 166)
-InteractionList entry[579] (187 - 166)
-InteractionList entry[582] (184 - 163)
-InteractionList entry[585] (184 - 163)
-InteractionList entry[588] (180 - 159)
-InteractionList entry[591] (188 - 167)
-InteractionList entry[594] (188 - 167)
-InteractionList entry[597] (186 - 165)
-InteractionList entry[600] (186 - 165)
-InteractionList entry[603] (184 - 163)
-InteractionList entry[606] (189 - 168)
-InteractionList entry[609] (186 - 165)
-InteractionList entry[612] (186 - 165)
-InteractionList entry[615] (184 - 163)
-InteractionList entry[618] (189 - 168)
-InteractionList entry[621] (183 - 162)
-InteractionList entry[624] (200 - 179)
-InteractionList entry[627] (190 - 169)
-InteractionList entry[630] (186 - 165)
-InteractionList entry[633] (186 - 165)
-InteractionList entry[636] (179 - 158)
-InteractionList entry[639] (186 - 165)
-InteractionList entry[642] (186 - 165)
-InteractionList entry[645] (179 - 158)
-InteractionList entry[648] (180 - 159)
-InteractionList entry[651] (180 - 159)
-InteractionList entry[654] (183 - 162)
-InteractionList entry[657] (201 - 180)
-InteractionList entry[660] (183 - 162)
-InteractionList entry[663] (201 - 180)
-InteractionList entry[666] (183 - 162)
-InteractionList entry[669] (183 - 162)
-InteractionList entry[672] (183 - 162)
-InteractionList entry[675] (183 - 162)
-InteractionList entry[678] (183 - 162)
-InteractionList entry[681] (183 - 162)
-InteractionList entry[684] (183 - 162)
-InteractionList entry[687] (183 - 162)
-InteractionList entry[690] (183 - 162)
-InteractionList entry[693] (183 - 162)
-InteractionList size[52] (90 - 86)
-InteractionList entry[0] (202 - 181)
-InteractionList entry[2] (203 - 182)
-InteractionList entry[4] (204 - 183)
-InteractionList entry[6] (205 - 184)
-InteractionList entry[8] (206 - 185)
-InteractionList entry[10] (207 - 186)
-InteractionList entry[12] (208 - 187)
-InteractionList entry[14] (209 - 188)
-InteractionList entry[16] (210 - 189)
-InteractionList entry[18] (211 - 190)
-InteractionList entry[20] (212 - 191)
-InteractionList entry[22] (213 - 192)
-InteractionList entry[24] (214 - 193)
-InteractionList entry[26] (215 - 194)
-InteractionList entry[28] (216 - 195)
-InteractionList entry[30] (217 - 196)
-InteractionList entry[32] (218 - 197)
-InteractionList entry[34] (219 - 198)
-InteractionList entry[36] (220 - 199)
-InteractionList entry[38] (221 - 200)
-InteractionList entry[40] (222 - 201)
-InteractionList entry[42] (223 - 202)
-InteractionList entry[44] (224 - 203)
-InteractionList entry[46] (225 - 204)
-InteractionList entry[48] (226 - 205)
-InteractionList entry[50] (227 - 206)
-InteractionList entry[52] (228 - 207)
-InteractionList entry[54] (229 - 208)
-InteractionList entry[56] (230 - 209)
-InteractionList entry[58] (231 - 210)
-InteractionList entry[60] (232 - 211)
-InteractionList entry[62] (233 - 212)
-InteractionList entry[64] (234 - 213)
-InteractionList entry[66] (235 - 214)
-InteractionList entry[68] (236 - 215)
-InteractionList entry[70] (237 - 216)
-InteractionList entry[72] (238 - 217)
-InteractionList entry[74] (239 - 218)
-InteractionList entry[76] (240 - 219)
-InteractionList entry[78] (241 - 220)
-InteractionList entry[80] (242 - 221)
-InteractionList entry[82] (243 - 222)
-InteractionList entry[84] (244 - 223)
-InteractionList entry[0] (247 - 224)
-InteractionList entry[3] (247 - 224)
-InteractionList entry[6] (247 - 224)
-InteractionList entry[9] (248 - 225)
-InteractionList entry[12] (249 - 226)
-InteractionList entry[15] (250 - 227)
-InteractionList entry[18] (251 - 228)
-InteractionList entry[21] (249 - 226)
-InteractionList entry[24] (249 - 226)
-InteractionList entry[27] (250 - 227)
-InteractionList entry[30] (249 - 226)
-InteractionList entry[33] (249 - 226)
-InteractionList entry[36] (250 - 227)
-InteractionList entry[39] (249 - 226)
-InteractionList entry[42] (249 - 226)
-InteractionList entry[45] (250 - 227)
-InteractionList entry[48] (249 - 226)
-InteractionList entry[51] (249 - 226)
-InteractionList entry[54] (248 - 225)
-InteractionList entry[57] (247 - 224)
-InteractionList entry[60] (247 - 224)
-InteractionList entry[63] (247 - 224)
-InteractionList entry[66] (252 - 229)
-InteractionList entry[69] (253 - 230)
-InteractionList entry[72] (247 - 224)
-InteractionList entry[75] (254 - 231)
-InteractionList entry[78] (249 - 226)
-InteractionList entry[81] (250 - 227)
-InteractionList entry[84] (251 - 228)
-InteractionList entry[87] (249 - 226)
-InteractionList entry[90] (250 - 227)
-InteractionList entry[93] (250 - 227)
-InteractionList entry[96] (249 - 226)
-InteractionList entry[99] (249 - 226)
-InteractionList entry[102] (249 - 226)
-InteractionList entry[105] (249 - 226)
-InteractionList entry[108] (249 - 226)
-InteractionList entry[111] (249 - 226)
-InteractionList entry[114] (252 - 229)
-InteractionList entry[117] (253 - 230)
-InteractionList entry[120] (247 - 224)
-InteractionList entry[123] (254 - 231)
-InteractionList entry[126] (249 - 226)
-InteractionList entry[129] (250 - 227)
-InteractionList entry[132] (251 - 228)
-InteractionList entry[135] (249 - 226)
-InteractionList entry[138] (249 - 226)
-InteractionList entry[141] (255 - 232)
-InteractionList entry[144] (256 - 233)
-InteractionList entry[147] (256 - 233)
-InteractionList entry[150] (257 - 234)
-InteractionList entry[153] (256 - 233)
-InteractionList entry[156] (257 - 234)
-InteractionList entry[159] (256 - 233)
-InteractionList entry[162] (257 - 234)
-InteractionList entry[165] (256 - 233)
-InteractionList entry[168] (257 - 234)
-InteractionList entry[171] (256 - 233)
-InteractionList entry[174] (257 - 234)
-InteractionList entry[177] (252 - 229)
-InteractionList entry[180] (253 - 230)
-InteractionList entry[183] (247 - 224)
-InteractionList entry[186] (254 - 231)
-InteractionList entry[189] (249 - 226)
-InteractionList entry[192] (249 - 226)
-InteractionList entry[195] (251 - 228)
-InteractionList entry[198] (252 - 229)
-InteractionList entry[201] (253 - 230)
-InteractionList entry[204] (247 - 224)
-InteractionList entry[207] (254 - 231)
-InteractionList entry[210] (249 - 226)
-InteractionList entry[213] (250 - 227)
-InteractionList entry[216] (251 - 228)
-InteractionList entry[219] (249 - 226)
-InteractionList entry[222] (249 - 226)
-InteractionList entry[225] (250 - 227)
-InteractionList entry[228] (249 - 226)
-InteractionList entry[231] (249 - 226)
-InteractionList entry[234] (250 - 227)
-InteractionList entry[237] (249 - 226)
-InteractionList entry[240] (249 - 226)
-InteractionList entry[243] (258 - 235)
-InteractionList entry[246] (247 - 224)
-InteractionList entry[249] (259 - 236)
-InteractionList entry[252] (259 
-GROMACS reminds you: "An intellectual is someone who has found something more interesting than sex." (Edgar Wallace)
-
-- 236)
-InteractionList entry[255] (259 - 236)
-InteractionList entry[258] (247 - 224)
-InteractionList entry[261] (247 - 224)
-InteractionList entry[264] (247 - 224)
-InteractionList entry[267] (247 - 224)
-InteractionList entry[270] (260 - 237)
-InteractionList entry[273] (260 - 237)
+InteractionList size[52] (86 - 0)
+InteractionList entry[0] (224 - 181)
+InteractionList entry[3] (224 - 181)
+InteractionList entry[6] (224 - 181)
+InteractionList entry[9] (225 - 182)
+InteractionList entry[12] (226 - 183)
+InteractionList entry[15] (227 - 184)
+InteractionList entry[18] (228 - 185)
+InteractionList entry[21] (226 - 183)
+InteractionList entry[24] (226 - 183)
+InteractionList entry[27] (227 - 184)
+InteractionList entry[30] (226 - 183)
+InteractionList entry[33] (226 - 183)
+InteractionList entry[36] (227 - 184)
+InteractionList entry[39] (226 - 183)
+InteractionList entry[42] (226 - 183)
+InteractionList entry[45] (227 - 184)
+InteractionList entry[48] (226 - 183)
+InteractionList entry[51] (226 - 183)
+InteractionList entry[54] (225 - 182)
+InteractionList entry[57] (224 - 181)
+InteractionList entry[60] (224 - 181)
+InteractionList entry[63] (224 - 181)
+InteractionList entry[66] (229 - 186)
+InteractionList entry[69] (230 - 187)
+InteractionList entry[72] (224 - 181)
+InteractionList entry[75] (231 - 188)
+InteractionList entry[78] (226 - 183)
+InteractionList entry[81] (227 - 184)
+InteractionList entry[84] (228 - 185)
+InteractionList entry[87] (226 - 183)
+InteractionList entry[90] (227 - 184)
+InteractionList entry[93] (227 - 184)
+InteractionList entry[96] (226 - 183)
+InteractionList entry[99] (226 - 183)
+InteractionList entry[102] (226 - 183)
+InteractionList entry[105] (226 - 183)
+InteractionList entry[108] (226 - 183)
+InteractionList entry[111] (226 - 183)
+InteractionList entry[114] (229 - 186)
+InteractionList entry[117] (230 - 187)
+InteractionList entry[120] (224 - 181)
+InteractionList entry[123] (231 - 188)
+InteractionList entry[126] (226 - 183)
+InteractionList entry[129] (227 - 184)
+InteractionList entry[132] (228 - 185)
+InteractionList entry[135] (226 - 183)
+InteractionList entry[138] (226 - 183)
+InteractionList entry[141] (232 - 189)
+InteractionList entry[144] (233 - 190)
+InteractionList entry[147] (233 - 190)
+InteractionList entry[150] (234 - 191)
+InteractionList entry[153] (233 - 190)
+InteractionList entry[156] (234 - 191)
+InteractionList entry[159] (233 - 190)
+InteractionList entry[162] (234 - 191)
+InteractionList entry[165] (233 - 190)
+InteractionList entry[168] (234 - 191)
+InteractionList entry[171] (233 - 190)
+InteractionList entry[174] (234 - 191)
+InteractionList entry[177] (229 - 186)
+InteractionList entry[180] (230 - 187)
+InteractionList entry[183] (224 - 181)
+InteractionList entry[186] (231 - 188)
+InteractionList entry[189] (226 - 183)
+InteractionList entry[192] (226 - 183)
+InteractionList entry[195] (228 - 185)
+InteractionList entry[198] (229 - 186)
+InteractionList entry[201] (230 - 187)
+InteractionList entry[204] (224 - 181)
+InteractionList entry[207] (231 - 188)
+InteractionList entry[210] (226 - 183)
+InteractionList entry[213] (227 - 184)
+InteractionList entry[216] (228 - 185)
+InteractionList entry[219] (226 - 183)
+InteractionList entry[222] (226 - 183)
+InteractionList entry[225] (227 - 184)
+InteractionList entry[228] (226 - 183)
+InteractionList entry[231] (226 - 183)
+InteractionList entry[234] (227 - 184)
+InteractionList entry[237] (226 - 183)
+InteractionList entry[240] (226 - 183)
+InteractionList entry[243] (235 - 192)
+InteractionList entry[246] (224 - 181)
+InteractionList entry[249] (236 - 193)
+InteractionList entry[252] (236 - 193)
+InteractionList entry[255] (236 - 193)
+InteractionList entry[258] (224 - 181)
+InteractionList entry[261] (224 - 181)
+InteractionList entry[264] (224 - 181)
+InteractionList entry[267] (224 - 181)
+InteractionList entry[270] (237 - 194)
+InteractionList entry[273] (237 - 194)
 comparing blocka excls[0]
-excls[0].numLists (94 - 92)
-excls[0].numElements (1072 - 1070)
-Name[1] (SOL - CL)
 comparing atoms
-atoms->nr (3 - 1)
-atom.type[0] (10 - 9)
-atom.atomnumber[0] (8 - 17)
-atom.m[ 0] (1.599940e+01 - 3.545300e+01)
-atom.q[ 0] (-8.340000e-01 - -1.000000e+00)
-atom.typeB[0] (10 - 9)
-atom.mB[ 0] (1.599940e+01 - 3.545300e+01)
-atom.qB[ 0] (-8.340000e-01 - -1.000000e+00)
-elem[0] (O - Cl)
-atomname[0] (OW - CL)
-atomtype[0] (opls_111 - opls_401)
-atomtypeB[0] (opls_111 - opls_401)
 comparing t_resinfo
-name[0] (SOL - CL)
 comparing InteractionLists
-InteractionList size[64] (4 - 0)
 comparing blocka excls[1]
-excls[1].numLists (3 - 1)
-excls[1].numElements (9 - 1)
 comparing molecule blocks
-posres_xA size[0] (94 - 92)
-posres_xB size[0] (94 - 92)
-nmol[1] (2211 - 2)
+posres_xA size[0] (92 - 0)
+posres_xB size[0] (92 - 0)
 comparing InteractionLists
 comparing atomtypes
-nr (11 - 10)
 comparing groups
-ngrpnr[0] (6727 - 94)
 comparing intermolecular exclusions
 comparing moleculeBlockIndices
-numAtomsPerMolecule[0] (94 - 92)
-globalAtomEnd[0] (94 - 92)
-numAtomsPerMolecule[1] (3 - 1)
-globalAtomStart[1] (94 - 92)
-globalAtomEnd[1] (6727 - 94)
-globalResidueStart[1] (7 - 5)
 comparing flags
 comparing box
-box[    0] ( 4.09120e+00  0.00000e+00  0.00000e+00) - ( 4.09123e+00  0.00000e+00  0.00000e+00)
-box[    1] ( 0.00000e+00  4.09120e+00  0.00000e+00) - ( 0.00000e+00  4.09123e+00  0.00000e+00)
-box[    2] ( 0.00000e+00  0.00000e+00  4.09120e+00) - ( 0.00000e+00  0.00000e+00  4.09123e+00)
 comparing box_rel
+box_rel[    1] ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 0.00000e+00  1.00000e+00  0.00000e+00)
+box_rel[    2] ( 0.00000e+00  0.00000e+00  0.00000e+00) - ( 0.00000e+00  0.00000e+00  1.00000e+00)
 comparing boxv
-natoms (6727 - 94)
+comparing x
+x[    0] ( 2.08100e+00  2.64900e+00  1.48700e+00) - ( 2.00500e+00  2.65900e+00  1.53400e+00)
+x[    1] ( 2.15700e+00  2.70300e+00  1.44900e+00) - ( 2.04100e+00  2.72300e+00  1.46500e+00)
+x[    2] ( 2.01500e+00  2.62900e+00  1.41500e+00) - ( 1.91500e+00  2.62200e+00  1.50600e+00)
+x[    3] ( 2.03700e+00  2.70100e+00  1.56000e+00) - ( 1.98500e+00  2.70300e+00  1.62200e+00)
+x[    4] ( 2.13400e+00  2.52200e+00  1.54200e+00) - ( 2.09200e+00  2.54200e+00  1.55500e+00)
+x[    5] ( 2.17800e+00  2.47000e+00  1.46900e+00) - ( 2.11500e+00  2.49900e+00  1.45800e+00)
+x[    6] ( 2.23200e+00  2.55900e+00  1.65400e+00) - ( 2.22300e+00  2.57600e+00  1.62600e+00)
+x[    7] ( 2.30800e+00  2.61000e+00  1.61500e+00) - ( 2.28400e+00  2.63700e+00  1.56000e+00)
+x[    8] ( 2.18400e+00  2.61600e+00  1.72100e+00) - ( 2.19900e+00  2.64400e+00  1.70800e+00)
+x[    9] ( 2.29000e+00  2.44000e+00  1.72900e+00) - ( 2.30300e+00  2.45700e+00  1.67800e+00)
+x[   10] ( 2.22100e+00  2.40400e+00  1.79100e+00) - ( 2.23700e+00  2.37200e+00  1.69400e+00)
+x[   11] ( 2.31500e+00  2.36900e+00  1.66200e+00) - ( 2.37500e+00  2.42200e+00  1.60400e+00)
+x[   12] ( 2.41400e+00  2.48000e+00  1.80800e+00) - ( 2.36400e+00  2.47300e+00  1.81800e+00)
+x[   13] ( 2.49000e+00  2.49800e+00  1.74500e+00) - ( 2.44000e+00  2.55000e+00  1.80900e+00)
+x[   14] ( 2.39400e+00  2.56200e+00  1.86100e+00) - ( 2.28500e+00  2.51300e+00  1.88200e+00)
+x[   15] ( 2.45100e+00  2.36600e+00  1.90100e+00) - ( 2.41900e+00  2.34700e+00  1.88500e+00)
+x[   16] ( 2.38600e+00  2.36100e+00  1.97700e+00) - ( 2.34100e+00  2.27200e+00  1.89600e+00)
+x[   17] ( 2.45100e+00  2.27900e+00  1.85200e+00) - ( 2.50100e+00  2.30900e+00  1.82400e+00)
+x[   18] ( 2.58700e+00  2.39200e+00  1.95500e+00) - ( 2.47900e+00  2.37600e+00  2.01600e+00)
+x[   19] ( 2.61400e+00  2.31800e+00  2.01700e+00) - ( 2.50700e+00  2.28900e+00  2.06000e+00)
+x[   20] ( 2.65300e+00  2.39700e+00  1.87900e+00) - ( 2.56100e+00  2.43400e+00  2.00300e+00)
+x[   21] ( 2.58700e+00  2.47900e+00  2.00500e+00) - ( 2.41200e+00  2.42000e+00  2.07700e+00)
+x[   22] ( 2.01900e+00  2.44100e+00  1.60100e+00) - ( 2.00300e+00  2.44500e+00  1.63200e+00)
+x[   23] ( 1.94000e+00  2.49600e+00  1.67700e+00) - ( 1.94900e+00  2.48400e+00  1.73500e+00)
+x[   24] ( 2.01900e+00  2.31100e+00  1.58100e+00) - ( 1.98900e+00  2.32100e+00  1.58600e+00)
+x[   25] ( 2.08100e+00  2.27500e+00  1.51100e+00) - ( 2.04300e+00  2.28700e+00  1.50700e+00)
+x[   26] ( 1.93500e+00  2.21500e+00  1.65200e+00) - ( 1.91500e+00  2.22000e+00  1.65900e+00)
+x[   27] ( 1.86200e+00  2.26700e+00  1.69500e+00) - ( 1.82800e+00  2.26100e+00  1.71100e+00)
+x[   28] ( 1.85900e+00  2.11800e+00  1.56200e+00) - ( 1.87000e+00  2.11800e+00  1.55400e+00)
+x[   29] ( 1.93100e+00  2.06700e+00  1.51500e+00) - ( 1.95500e+00  2.06400e+00  1.51500e+00)
+x[   30] ( 1.77000e+00  2.02300e+00  1.64200e+00) - ( 1.76700e+00  2.01600e+00  1.60300e+00)
+x[   31] ( 1.72200e+00  1.96200e+00  1.57900e+00) - ( 1.74100e+00  1.94000e+00  1.52900e+00)
+x[   32] ( 1.82700e+00  1.97000e+00  1.70400e+00) - ( 1.80800e+00  1.96600e+00  1.69100e+00)
+x[   33] ( 1.70300e+00  2.07600e+00  1.69400e+00) - ( 1.67500e+00  2.06400e+00  1.63600e+00)
+x[   34] ( 1.77400e+00  2.18600e+00  1.45600e+00) - ( 1.80000e+00  2.18700e+00  1.43700e+00)
+x[   35] ( 1.72800e+00  2.11700e+00  1.40100e+00) - ( 1.73400e+00  2.12700e+00  1.37500e+00)
+x[   36] ( 1.70700e+00  2.24500e+00  1.50000e+00) - ( 1.74500e+00  2.27400e+00  1.47400e+00)
+x[   37] ( 1.83300e+00  2.24200e+00  1.39700e+00) - ( 1.87800e+00  2.22700e+00  1.37200e+00)
+x[   38] ( 2.02500e+00  2.14600e+00  1.75600e+00) - ( 2.01800e+00  2.16000e+00  1.75400e+00)
+x[   39] ( 2.12100e+00  2.07600e+00  1.71900e+00) - ( 2.12800e+00  2.11900e+00  1.71700e+00)
+x[   40] ( 1.99400e+00  2.17000e+00  1.88100e+00) - ( 1.98500e+00  2.15700e+00  1.88300e+00)
+x[   41] ( 1.92000e+00  2.23400e+00  1.90100e+00) - ( 1.88700e+00  2.15500e+00  1.90700e+00)
+x[   42] ( 2.06400e+00  2.10500e+00  1.99300e+00) - ( 2.07100e+00  2.10500e+00  1.98700e+00)
+x[   43] ( 2.16000e+00  2.11200e+00  1.96800e+00) - ( 2.17800e+00  2.09600e+00  1.96500e+00)
+x[   44] ( 2.04200e+00  2.17800e+00  2.12600e+00) - ( 2.04500e+00  2.17600e+00  2.12000e+00)
+x[   45] ( 1.95000e+00  2.21700e+00  2.12700e+00) - ( 1.94300e+00  2.21300e+00  2.12000e+00)
+x[   46] ( 2.05100e+00  2.11300e+00  2.20100e+00) - ( 2.04300e+00  2.11500e+00  2.21000e+00)
+x[   47] ( 2.13900e+00  2.28900e+00  2.14700e+00) - ( 2.14100e+00  2.29000e+00  2.14800e+00)
+x[   48] ( 2.11200e+00  2.42000e+00  2.10500e+00) - ( 2.12300e+00  2.41300e+00  2.08400e+00)
+x[   49] ( 2.02600e+00  2.44000e+00  2.05800e+00) - ( 2.04900e+00  2.42000e+00  2.00600e+00)
+x[   50] ( 2.24500e+00  2.27100e+00  2.23800e+00) - ( 2.23700e+00  2.27100e+00  2.24800e+00)
+x[   51] ( 2.25800e+00  2.18100e+00  2.28000e+00) - ( 2.25000e+00  2.17500e+00  2.29600e+00)
+x[   52] ( 2.20300e+00  2.52300e+00  2.12800e+00) - ( 2.19200e+00  2.52400e+00  2.13400e+00)
+x[   53] ( 2.19300e+00  2.61000e+00  2.08100e+00) - ( 2.17400e+00  2.62100e+00  2.09100e+00)
+x[   54] ( 2.33200e+00  2.37400e+00  2.26900e+00) - ( 2.30700e+00  2.38200e+00  2.29600e+00)
+x[   55] ( 2.41100e+00  2.35700e+00  2.32800e+00) - ( 2.37800e+00  2.36900e+00  2.37600e+00)
+x[   56] ( 2.30900e+00  2.50200e+00  2.21800e+00) - ( 2.28200e+00  2.50800e+00  2.24000e+00)
+x[   57] ( 2.36700e+00  2.57900e+00  2.24600e+00) - ( 2.33500e+00  2.59400e+00  2.27800e+00)
+x[   58] ( 2.01900e+00  1.95900e+00  2.00800e+00) - ( 2.03500e+00  1.96000e+00  2.01800e+00)
+x[   59] ( 1.89700e+00  1.93100e+00  1.99900e+00) - ( 1.93600e+00  1.90800e+00  1.96700e+00)
+x[   60] ( 2.11700e+00  1.87900e+00  2.05200e+00) - ( 2.11600e+00  1.89700e+00  2.10300e+00)
+x[   61] ( 2.21200e+00  1.91000e+00  2.05300e+00) - ( 2.17200e+00  1.95000e+00  2.16800e+00)
+x[   62] ( 2.08200e+00  1.74300e+00  2.09800e+00) - ( 2.08300e+00  1.76000e+00  2.13800e+00)
+x[   63] ( 2.00700e+00  1.70700e+00  2.04200e+00) - ( 2.01900e+00  1.70400e+00  2.06900e+00)
+x[   64] ( 2.16100e+00  1.68300e+00  2.09100e+00) - ( 2.17700e+00  1.71100e+00  2.16100e+00)
+x[   65] ( 2.03700e+00  1.75700e+00  2.24300e+00) - ( 2.00800e+00  1.78300e+00  2.26900e+00)
+x[   66] ( 2.07500e+00  1.85500e+00  2.30700e+00) - ( 1.98300e+00  1.89000e+00  2.32300e+00)
+x[   67] ( 1.95000e+00  1.66900e+00  2.28800e+00) - ( 1.96400e+00  1.67400e+00  2.33300e+00)
+x[   68] ( 1.91600e+00  1.59900e+00  2.22500e+00) - ( 2.00100e+00  1.58400e+00  2.30700e+00)
+x[   69] ( 1.90100e+00  1.66900e+00  2.42600e+00) - ( 1.90200e+00  1.66500e+00  2.46400e+00)
+x[   70] ( 1.84300e+00  1.74900e+00  2.43300e+00) - ( 1.85200e+00  1.75700e+00  2.49300e+00)
+x[   71] ( 1.82100e+00  1.54100e+00  2.45200e+00) - ( 1.79000e+00  1.56300e+00  2.44200e+00)
+x[   72] ( 1.74500e+00  1.53700e+00  2.38800e+00) - ( 1.76700e+00  1.56100e+00  2.33500e+00)
+x[   73] ( 1.88100e+00  1.46200e+00  2.43800e+00) - ( 1.82100e+00  1.46000e+00  2.45400e+00)
+x[   74] ( 1.76600e+00  1.53500e+00  2.59300e+00) - ( 1.68200e+00  1.57700e+00  2.54900e+00)
+x[   75] ( 1.84200e+00  1.53200e+00  2.65800e+00) - ( 1.65100e+00  1.68000e+00  2.56200e+00)
+x[   76] ( 1.71000e+00  1.61600e+00  2.61000e+00) - ( 1.58800e+00  1.54200e+00  2.50700e+00)
+x[   77] ( 1.68300e+00  1.41500e+00  2.61300e+00) - ( 1.70700e+00  1.49400e+00  2.67500e+00)
+x[   78] ( 1.64900e+00  1.41400e+00  2.70700e+00) - ( 1.77900e+00  1.52800e+00  2.75000e+00)
+x[   79] ( 1.60500e+00  1.42000e+00  2.55000e+00) - ( 1.61600e+00  1.49900e+00  2.73500e+00)
+x[   80] ( 1.75100e+00  1.29000e+00  2.58900e+00) - ( 1.73200e+00  1.35300e+00  2.64800e+00)
+x[   81] ( 1.74700e+00  1.25500e+00  2.49600e+00) - ( 1.64100e+00  1.31200e+00  2.63200e+00)
+x[   82] ( 1.81800e+00  1.21600e+00  2.67500e+00) - ( 1.83600e+00  1.27300e+00  2.67800e+00)
+x[   83] ( 1.82900e+00  1.24800e+00  2.80400e+00) - ( 1.94600e+00  1.33800e+00  2.71700e+00)
+x[   84] ( 1.78400e
+GROMACS reminds you: "Pain is inevitable. Suffering is optional." (Haruki Murakami)
+
++00  1.33100e+00  2.83800e+00) - ( 1.94400e+00  1.43900e+00  2.72300e+00)
+x[   85] ( 1.88100e+00  1.19000e+00  2.86600e+00) - ( 2.03900e+00  1.29700e+00  2.71100e+00)
+x[   86] ( 1.87000e+00  1.09900e+00  2.63200e+00) - ( 1.83400e+00  1.14000e+00  2.66600e+00)
+x[   87] ( 1.85600e+00  1.07000e+00  2.53800e+00) - ( 1.75700e+00  1.09400e+00  2.62000e+00)
+x[   88] ( 1.92100e+00  1.04100e+00  2.69500e+00) - ( 1.90200e+00  1.08100e+00  2.71200e+00)
+x[   89] ( 2.01200e+00  1.68800e+00  2.52900e+00) - ( 2.00200e+00  1.59300e+00  2.55400e+00)
+x[   90] ( 2.01200e+00  1.78000e+00  2.61500e+00) - ( 1.96600e+00  1.60300e+00  2.67300e+00)
+x[   91] ( 1.97500e+00  1.68900e+00  2.66000e+00) - ( 2.09800e+00  1.52500e+00  2.51200e+00)
+x[   92] ( 8.65000e-01  2.21000e+00  2.05700e+00) - ( 1.57100e+00  2.29900e+00  1.78700e+00)
+x[   93] ( 2.87900e+00  3.76300e+00  2.61500e+00) - ( 2.64400e+00  3.40800e+00  2.32600e+00)
+comparing v
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/check_compare_traj.txt
--- a/test-data/check_compare_traj.txt	Wed May 25 12:42:00 2022 +0000
+++ b/test-data/check_compare_traj.txt	Thu Jul 21 14:46:22 2022 +0000
@@ -1,12 +1,12 @@
                  :-) GROMACS - gmx check, 2022-conda_forge (-:
 
-Executable:   /home/aepetit/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
-Data prefix:  /home/aepetit/miniconda3/envs/__gromacs@2022
-Working dir:  /tmp/tmpr7sz9n9j/job_working_directory/000/18/working
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/5/working
 Command line:
-  gmx check -f ./0.nvt.xtc -f2 ./0.npt.xtc -rmsd -tol 0.1 -abstol 0.1
+  gmx check -f ./traj1.xtc -f2 ./traj2.xtc -rmsd -tol 0.1 -abstol 0.1
 
-Comparing trajectory files ./0.nvt.xtc and ./0.npt.xtc
+Comparing trajectory files ./traj1.xtc and ./traj2.xtc
 
 Reading frame       0 time    0.000   
 Reading frame       0 time    0.000   
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/check_info_energy.txt
--- a/test-data/check_info_energy.txt	Wed May 25 12:42:00 2022 +0000
+++ b/test-data/check_info_energy.txt	Thu Jul 21 14:46:22 2022 +0000
@@ -1,14 +1,14 @@
                  :-) GROMACS - gmx check, 2022-conda_forge (-:
 
-Executable:   /home/aepetit/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
-Data prefix:  /home/aepetit/miniconda3/envs/__gromacs@2022
-Working dir:  /tmp/tmpr7sz9n9j/job_working_directory/000/22/working
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
 Command line:
-  gmx check -e ./0.minim.edr
+  gmx check -e ./ener.edr
 
-Checking energy file ./0.minim.edr
+Checking energy file ./ener.edr
 
-Opened ./0.minim.edr as single precision energy file
+Opened ./ener.edr as single precision energy file
 31 groups in energy file
 Reading energy frame      0 time    0.000         
 frame:      0 (index      0), t:      0.000
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/check_info_index.txt
--- a/test-data/check_info_index.txt	Wed May 25 12:42:00 2022 +0000
+++ b/test-data/check_info_index.txt	Thu Jul 21 14:46:22 2022 +0000
@@ -1,15 +1,15 @@
                  :-) GROMACS - gmx check, 2022-conda_forge (-:
 
-Executable:   /home/aepetit/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
-Data prefix:  /home/aepetit/miniconda3/envs/__gromacs@2022
-Working dir:  /tmp/tmpr7sz9n9j/job_working_directory/000/24/working
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
 Command line:
-  gmx check -n ./1.index.ndx
+  gmx check -n ./index.ndx
 
 
 GROMACS reminds you: "Jede der Scherben spiegelt das Licht" (Wir sind Helden)
 
-Contents of index file ./1.index.ndx
+Contents of index file ./index.ndx
 --------------------------------------------------
 Nr.   Group               #Entries   First    Last
    0  System                    94       1      94
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/check_info_structure.txt
--- a/test-data/check_info_structure.txt	Wed May 25 12:42:00 2022 +0000
+++ b/test-data/check_info_structure.txt	Thu Jul 21 14:46:22 2022 +0000
@@ -1,12 +1,12 @@
                  :-) GROMACS - gmx check, 2022-conda_forge (-:
 
-Executable:   /home/aepetit/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
-Data prefix:  /home/aepetit/miniconda3/envs/__gromacs@2022
-Working dir:  /tmp/tmpr7sz9n9j/job_working_directory/000/21/working
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/7/working
 Command line:
-  gmx check -c ./0.minim.gro -vdwfac 0.8 -bonlo 0.4 -bonhi 0.7
+  gmx check -c ./struc.gro -vdwfac 0.8 -bonlo 0.4 -bonhi 0.7
 
-Checking coordinate file ./0.minim.gro
+Checking coordinate file ./struc.gro
 94 atoms in file
 coordinates found
 box         found
@@ -477,3 +477,4 @@
 
 
 GROMACS reminds you: "The only greatness for man is immortality." (James Dean)
+
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/check_info_traj.txt
--- a/test-data/check_info_traj.txt	Wed May 25 12:42:00 2022 +0000
+++ b/test-data/check_info_traj.txt	Thu Jul 21 14:46:22 2022 +0000
@@ -1,10 +1,10 @@
                  :-) GROMACS - gmx check, 2022-conda_forge (-:
 
-Executable:   /home/aepetit/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
-Data prefix:  /home/aepetit/miniconda3/envs/__gromacs@2022
-Working dir:  /tmp/tmpr7sz9n9j/job_working_directory/000/17/working
+Executable:   /usr/local/bin.AVX2_256/gmx
+Data prefix:  /usr/local
+Working dir:  /tmp/tmpgswi37e1/job_working_directory/000/2/working
 Command line:
-  gmx check -f ./0.nvt.xtc
+  gmx check -f ./traj.xtc
 
 
 Reading frame       0 time    0.000   
@@ -35,4 +35,4 @@
 
 GROMACS reminds you: "Right Between the Eyes" (F. Zappa)
 
-Checking file ./0.nvt.xtc
+Checking file ./traj.xtc
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/npt2.tpr
Binary file test-data/npt2.tpr has changed
diff -r ae4b0af8efd3 -r 8ee4590690e5 test-data/nvt.tpr
Binary file test-data/nvt.tpr has changed