silicos_it: shape-it/shape-it.xml annotate

annotate shape-it/shape-it.xml @ 19:588e3ff42c28

ChemicalToolBoX update.

author	Bjoern Gruening <bjoern.gruening@gmail.com>
date	Sun, 02 Jun 2013 19:54:27 +0200
parents	62897185a803
children	9d1a5ff8c04f

rev	line source
19 588e3ff42c28 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 17 diff changeset	1 <tool id="ctb_shapeit" name="Shape alignment" version="0.1">
17 62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	2 <description>against a database of molecules (Shape-it)</description>
0 80efb29755f3 Uploaded bgruening parents: diff changeset	3 <requirements>
80efb29755f3 Uploaded bgruening parents: diff changeset	4 <requirement type="package" version="1.0.0">silicos_it</requirement>
8 147814e45209 Uploaded bgruening parents: 0 diff changeset	5 <requirement type="package" version="2.3.2">openbabel</requirement>
0 80efb29755f3 Uploaded bgruening parents: diff changeset	6 </requirements>
80efb29755f3 Uploaded bgruening parents: diff changeset	7 <command >
17 62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	8 shape-it
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	9 --format ${database.ext}
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	10 --dbase $database
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	11 --reference $reference
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	12 --addIterations $addIterations
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	13 --best $best
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	14 --cutoff $cutoff
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	15 #if $scores == 'yes':
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	16 --scores $output_scores
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	17 #end if
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	18 --rankBy $rankBy
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	19 $noref
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	20 --out $output 2>&1
0 80efb29755f3 Uploaded bgruening parents: diff changeset	21 </command>
80efb29755f3 Uploaded bgruening parents: diff changeset	22 <inputs>
17 62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	23 <param name="reference" type="data" format='sdf,mol,mol2,smi' label="Refrence molecule" />
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	24 <param name="database" type="data" format='sdf,mol,mol2' label="Database of Molecules (needs 3D coordinates)" />
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	25 <param name="cutoff" type="float" value="0.0">
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	26 <validator type="in_range" min="0.0" />
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	27 </param>
0 80efb29755f3 Uploaded bgruening parents: diff changeset	28 <param name='addIterations' type='integer' value='0' label='Perform N additional optimization steps with the simulated annealing procedure' />
17 62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	29 <param name='best' type='integer' value='0' label='The N best scoring molecules are reported' />
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	30 <param name='scores' type='boolean' truevalue='yes' falsevalue='' label='Output a Tab-delimited text file with the scores of molecules' checked="false" />
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	31 <param name='noref' type='boolean' truevalue='--noRef' falsevalue='' label='The reference molecule is not written into the output files' checked="false" />
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	32 <param name='rankBy' type='select' format='text' label="This option defines the used scoring scheme">
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	33 <option value='TANIMOTO'>Tanimoto</option>
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	34 <option value='TVERSKY_REF'>TVERSKY_REF</option>
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	35 <option value='TVERSKY_DB'>TVERSKY_DB</option>
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	36 </param>
0 80efb29755f3 Uploaded bgruening parents: diff changeset	37 </inputs>
80efb29755f3 Uploaded bgruening parents: diff changeset	38 <outputs>
80efb29755f3 Uploaded bgruening parents: diff changeset	39 <data name="output" format_source='database' />
17 62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	40 <data name="output_scores" format="tabular">
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	41 <filter>scores == "yes"</filter>
62897185a803 ChemicalToolBoX update. Bjoern Gruening <bjoern.gruening@gmail.com> parents: 9 diff changeset	42 </data>
0 80efb29755f3 Uploaded bgruening parents: diff changeset	43 </outputs>
80efb29755f3 Uploaded bgruening parents: diff changeset	44 <tests>
80efb29755f3 Uploaded bgruening parents: diff changeset	45 <test>
80efb29755f3 Uploaded bgruening parents: diff changeset	46 <param name="database" ftype='sdf' value="CID_3033.sdf" />
80efb29755f3 Uploaded bgruening parents: diff changeset	47 <param name="reference" type="sdf" value='CID_3037.sdf' />
80efb29755f3 Uploaded bgruening parents: diff changeset	48 <param name="cutoff" value="0.0" />
80efb29755f3 Uploaded bgruening parents: diff changeset	49 <param name='addIterations' value='0' />
80efb29755f3 Uploaded bgruening parents: diff changeset	50 <param name='best' value='0' />
80efb29755f3 Uploaded bgruening parents: diff changeset	51 <output name="output" ftype='sdf' file="shapeit_on_CID3033_and_CID3037.sdf" />
80efb29755f3 Uploaded bgruening parents: diff changeset	52 </test>
80efb29755f3 Uploaded bgruening parents: diff changeset	53 </tests>
80efb29755f3 Uploaded bgruening parents: diff changeset	54 <help>
80efb29755f3 Uploaded bgruening parents: diff changeset	55
80efb29755f3 Uploaded bgruening parents: diff changeset	56 What it does
80efb29755f3 Uploaded bgruening parents: diff changeset	57
9 6e6b05e75a3f several updates to the silics-it repository Björn Grüning <bjoern.gruening@gmail.com> parents: 8 diff changeset	58 Shape-it_ is a tool that aligns a reference molecule against a set of database
6e6b05e75a3f several updates to the silics-it repository Björn Grüning <bjoern.gruening@gmail.com> parents: 8 diff changeset	59 molecules using the shape of the molecules as the align criterion.
6e6b05e75a3f several updates to the silics-it repository Björn Grüning <bjoern.gruening@gmail.com> parents: 8 diff changeset	60 It is based on the use of Gaussian volumes as descriptor for molecular
6e6b05e75a3f several updates to the silics-it repository Björn Grüning <bjoern.gruening@gmail.com> parents: 8 diff changeset	61 shape as it was introduced by `Grant and Pickup`_.
0 80efb29755f3 Uploaded bgruening parents: diff changeset	62
80efb29755f3 Uploaded bgruening parents: diff changeset	63 The program expects one reference molecule with
80efb29755f3 Uploaded bgruening parents: diff changeset	64 its three-dimensional coordinates and one database files containing one
80efb29755f3 Uploaded bgruening parents: diff changeset	65 or more molecules in three dimensions. The results are either the alignment
80efb29755f3 Uploaded bgruening parents: diff changeset	66 of all database molecules and their respective scores or the N best
80efb29755f3 Uploaded bgruening parents: diff changeset	67 scoring molecules from the complete database.
80efb29755f3 Uploaded bgruening parents: diff changeset	68
9 6e6b05e75a3f several updates to the silics-it repository Björn Grüning <bjoern.gruening@gmail.com> parents: 8 diff changeset	69
6e6b05e75a3f several updates to the silics-it repository Björn Grüning <bjoern.gruening@gmail.com> parents: 8 diff changeset	70 .. _Shape-it: http://silicos-it.com/software/shape-it/1.0.1/shape-it.html
6e6b05e75a3f several updates to the silics-it repository Björn Grüning <bjoern.gruening@gmail.com> parents: 8 diff changeset	71 .. _`Grant and Pickup`: http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1096-987X(19961115)17:14%3C1653::AID-JCC7%3E3.0.CO;2-K/abstract
6e6b05e75a3f several updates to the silics-it repository Björn Grüning <bjoern.gruening@gmail.com> parents: 8 diff changeset	72
0 80efb29755f3 Uploaded bgruening parents: diff changeset	73 -----
80efb29755f3 Uploaded bgruening parents: diff changeset	74
80efb29755f3 Uploaded bgruening parents: diff changeset	75 Example
80efb29755f3 Uploaded bgruening parents: diff changeset	76
80efb29755f3 Uploaded bgruening parents: diff changeset	77 * input::
80efb29755f3 Uploaded bgruening parents: diff changeset	78
80efb29755f3 Uploaded bgruening parents: diff changeset	79 - database
80efb29755f3 Uploaded bgruening parents: diff changeset	80 27 28 0 0 0 0 0 0 0999 V2000
80efb29755f3 Uploaded bgruening parents: diff changeset	81 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	82 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	83 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	84 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	85 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	86 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	87 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	88 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	89 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	90 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	91 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	92 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	93 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	94 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	95 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	96 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	97 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	98 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	99 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	100 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	101 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	102 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	103 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	104 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	105 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	106 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	107 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	108 1 14 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	109 2 15 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	110 3 8 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	111 3 26 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	112 4 9 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	113 4 27 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	114 5 6 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	115 5 7 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	116 .....
80efb29755f3 Uploaded bgruening parents: diff changeset	117
80efb29755f3 Uploaded bgruening parents: diff changeset	118 - reference
80efb29755f3 Uploaded bgruening parents: diff changeset	119
80efb29755f3 Uploaded bgruening parents: diff changeset	120 30 31 0 0 0 0 0 0 0999 V2000
80efb29755f3 Uploaded bgruening parents: diff changeset	121 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	122 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	123 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	124 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	125 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	126 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	127 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	128 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	129 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	130 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	131 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	132 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	133 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	134 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	135 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	136 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	137 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	138 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	139 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	140 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	141 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	142 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	143 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	144 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	145 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	146 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	147 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	148 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	149 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	150 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	151 1 14 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	152 2 15 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	153 3 16 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	154 3 30 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	155 4 16 2 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	156 5 7 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	157 5 9 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	158 5 22 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	159 6 7 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	160 6 8 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	161 ......
80efb29755f3 Uploaded bgruening parents: diff changeset	162
80efb29755f3 Uploaded bgruening parents: diff changeset	163 - cutoff : 0.0
80efb29755f3 Uploaded bgruening parents: diff changeset	164
80efb29755f3 Uploaded bgruening parents: diff changeset	165 * output::
80efb29755f3 Uploaded bgruening parents: diff changeset	166
80efb29755f3 Uploaded bgruening parents: diff changeset	167 27 28 0 0 0 0 0 0 0 0999 V2000
80efb29755f3 Uploaded bgruening parents: diff changeset	168 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	169 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	170 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	171 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	172 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	173 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	174 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	175 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	176 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	177 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	178 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	179 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	180 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	181 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	182 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	183 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	184 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	185 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	186 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	187 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	188 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	189 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	190 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	191 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	192 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	193 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	194 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	195 1 14 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	196 2 15 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	197 3 8 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	198 3 26 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	199 4 9 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	200 4 27 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	201 5 6 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	202 5 7 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	203 5 18 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	204 5 19 1 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	205 6 8 2 0 0 0 0
80efb29755f3 Uploaded bgruening parents: diff changeset	206 ......
80efb29755f3 Uploaded bgruening parents: diff changeset	207
80efb29755f3 Uploaded bgruening parents: diff changeset	208 </help>
80efb29755f3 Uploaded bgruening parents: diff changeset	209 </tool>

Mercurial > repos > bgruening > silicos_it

annotate shape-it/shape-it.xml @ 19:588e3ff42c28