# HG changeset patch
# User peterjc
# Date 1395240705 14400
# Node ID 148eceb80cbb7597620dd53dc353ad54eb8ed5f9
# Parent abc41ef6c6d4fde44bd2ad0540eff6997db62112
Uploaded v0.1.01, preview 1, adds makeprofiledb etc
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003.smp
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cd00003.smp Wed Mar 19 10:51:45 2014 -0400
@@ -0,0 +1,19957 @@
+PssmWithParameters ::= {
+ pssm {
+ isProtein TRUE,
+ numRows 28,
+ numColumns 234,
+ byRow FALSE,
+ query seq {
+ id {
+ general {
+ db "CDD",
+ tag id 237977
+ }
+ },
+ descr {
+ title "cd00003, PNPsynthase, Pyridoxine 5'-phosphate (PNP) synthase
+ domain; pyridoxal 5'-phosphate is the active form of vitamin B6 that acts as
+ an essential, ubiquitous coenzyme in amino acid metabolism. In bacteria,
+ formation of pyridoxine 5'-phosphate is a step in the biosynthesis of vitamin
+ B6. PNP synthase, a homooctameric enzyme, catalyzes the final step in PNP
+ biosynthesis, the condensation of 1-amino-acetone 3-phosphate and
+ 1-deoxy-D-xylulose 5-phosphate. PNP synthase adopts a TIM barrel topology,
+ intersubunit contacts are mediated by three ''extra'' helices, generating a
+ tetramer of symmetric dimers with shared active sites; the open state has
+ been proposed to accept substrates and to release products, while most of the
+ catalytic events are likely to occur in the closed state; a hydrophilic
+ channel running through the center of the barrel was identified as the
+ essential structural feature that enables PNP synthase to release water
+ molecules produced during the reaction from the closed, solvent-shielded
+ active site."
+ },
+ inst {
+ repr raw,
+ mol aa,
+ length 234,
+ seq-data ncbieaa "RLGVNIDHVATLRNARGTNYPDPVEAALLAEKAGADGITVHLREDRRHIQDR
+DVRLLRELVRTELNLEMAPTEEMLEIALEVKPHQVTLVPEKREELTTEGGLDVAGQAEKLKPIIERLKDAGIRVSLFI
+DPDPEQIEAAKEVGADRVELHTGPYANAYDKAEREAELERIAKAAKLARELGLGVNAGHGLNYENVKPIAKIPGIAEL
+NIGHAIISRALFVGLEEAVREMKDLI"
+ }
+ },
+ intermediateData {
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+ lambda { 267, 10, -3 },
+ kappa { 695502437462053, 10, -16 },
+ h { 14, 10, -2 },
+ scalingFactor 100,
+ lambdaUngapped { 315181590957692, 10, -15 },
+ kappaUngapped { 22723615854819, 10, -14 },
+ hUngapped { 852942415611443, 10, -15 }
+ }
+ },
+ params {
+ pseudocount 10,
+ rpsdbparams {
+ matrixName "BLOSUM62"
+ }
+ }
+}
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.aux
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cd00003_and_cd00008.aux Wed Mar 19 10:51:45 2014 -0400
@@ -0,0 +1,12 @@
+BLOSUM62
+11
+1
+0.000000e+00
+0.000000e+00
+0
+0
+100.000000
+234
+6.955024e-02
+160
+4.862535e-02
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.freq
Binary file test-data/cd00003_and_cd00008.freq has changed
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.loo
Binary file test-data/cd00003_and_cd00008.loo has changed
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.phr
Binary file test-data/cd00003_and_cd00008.phr has changed
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.pin
Binary file test-data/cd00003_and_cd00008.pin has changed
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.psd
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cd00003_and_cd00008.psd Wed Mar 19 10:51:45 2014 -0400
@@ -0,0 +1,2 @@
+gnl|cdd|1890191
+gnl|cdd|2379770
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.psi
Binary file test-data/cd00003_and_cd00008.psi has changed
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.psq
Binary file test-data/cd00003_and_cd00008.psq has changed
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00003_and_cd00008.rps
Binary file test-data/cd00003_and_cd00008.rps has changed
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/cd00008.smp
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cd00008.smp Wed Mar 19 10:51:45 2014 -0400
@@ -0,0 +1,13679 @@
+PssmWithParameters ::= {
+ pssm {
+ isProtein TRUE,
+ numRows 28,
+ numColumns 160,
+ byRow FALSE,
+ query seq {
+ id {
+ general {
+ db "CDD",
+ tag id 189019
+ }
+ },
+ descr {
+ title "cd00008, PIN_53EXO-like, PIN domains of the 5'-3' exonucleases
+ of DNA polymerase I, bacteriophage T4 RNase H and T5-5' nucleases, and
+ homologs. PIN (PilT N terminus) domains of the 5'-3' exonucleases (53EXO) of
+ mutli-domain DNA polymerase I and single domain protein homologs, as well as,
+ the PIN domains of bacteriophage T5-5'nuclease (T5FEN or 5'-3'exonuclease),
+ bacteriophage T4 RNase H (T4FEN), bacteriophage T3 (T3 phage
+ exodeoxyribonuclease) and other similar nucleases are included in this
+ family. The 53EXO of DNA polymerase I recognizes and endonucleolytically
+ cleaves a structure-specific DNA substrate that has a bifurcated downstream
+ duplex and an upstream template-primer duplex that overlaps the downstream
+ duplex by 1 bp. The T5-5'nuclease is a 5'-3'exodeoxyribonuclease that also
+ exhibits endonucleolytic activity on flap structures (branched duplex DNA
+ containing a free single-stranded 5'end). T4 RNase H, which removes the RNA
+ primers that initiate lagging strand fragments, has 5'- 3'exonuclease
+ activity on DNA/DNA and RNA/DNA duplexes and has endonuclease activity on
+ flap or forked DNA structures. These nucleases are members of the
+ structure-specific, 5' nuclease family that catalyzes hydrolysis of DNA
+ duplex-containing nucleic acid structures during DNA replication, repair, and
+ recombination. They contain a PIN domain with a helical arch/clamp region (I
+ domain) of variable length (approximately 16 to 30 residues in 53EXO-like PIN
+ domains) and a H3TH (helix-3-turn-helix) domain, an atypical
+ helix-hairpin-helix-2-like region. Both the H3TH domain (not included here)
+ and the helical arch/clamp region are involved in DNA binding. The active
+ site of the 53EXO of Taq DNA polymerase I includes a set of conserved acidic
+ residues that are essential for binding three divalent metal ions (two Mn2+
+ ions and one Zn2+ ion) required for nuclease activity. T5-5'nuclease requires
+ at least two bound divalent metal ions for nuclease activity and is reported
+ to be able to use Mg2+, Mn2+ or Co2+ as co-factors."
+ },
+ inst {
+ repr raw,
+ mol aa,
+ length 160,
+ seq-data ncbieaa "LMLVDGTNLAFRTKHNNSKKKEKINLSPFASSYVSSIQSLAKSYSARTTIVL
+GDKGKSVFRLEHLPEYKGNRDEKYAEEKALDEQFFEYLKDAFELCKATTFPTFTIRGYEADDMAAYLVKKIGHEGDHV
+WIISTDGDWDQLLTDKVSRFSPTTRREYHL"
+ }
+ },
+ intermediateData {
+ weightedResFreqsPerPos {
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 338020833333333, 10, -15 },
+ { 0, 10, 0 },
+ { 328645833333333, 10, -15 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 333333333333333, 10, -15 },
+ { 0, 10, 0 },
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+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
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+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 338020833333333, 10, -15 },
+ { 0, 10, 0 },
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+ { 0, 10, 0 },
+ { 0, 10, 0 },
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+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 333333333333333, 10, -15 },
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+ { 0, 10, 0 },
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+ { 0, 10, 0 },
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+ { 0, 10, 0 },
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+ { 0, 10, 0 },
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+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 328645833333333, 10, -15 },
+ { 0, 10, 0 },
+ { 671354166666667, 10, -15 },
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+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 338020833333333, 10, -15 },
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+ { 0, 10, 0 },
+ { 661979166666667, 10, -15 },
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+ { 0, 10, 0 },
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+ { 0, 10, 0 },
+ { 0, 10, 0 },
+ { 1, 10, 0 },
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+ },
+ lambda { 267, 10, -3 },
+ kappa { 486253485452101, 10, -16 },
+ h { 14, 10, -2 },
+ scalingFactor 100,
+ lambdaUngapped { 318588052238909, 10, -15 },
+ kappaUngapped { 158869858915243, 10, -15 },
+ hUngapped { 43477934178065, 10, -14 }
+ }
+ },
+ params {
+ pseudocount 10,
+ rpsdbparams {
+ matrixName "BLOSUM62"
+ }
+ }
+}
diff -r abc41ef6c6d4 -r 148eceb80cbb test-data/empty_file.dat
diff -r abc41ef6c6d4 -r 148eceb80cbb tools/ncbi_blast_plus/README.rst
--- a/tools/ncbi_blast_plus/README.rst Tue Mar 11 11:31:38 2014 -0400
+++ b/tools/ncbi_blast_plus/README.rst Wed Mar 19 10:51:45 2014 -0400
@@ -21,9 +21,9 @@
======================
Galaxy should be able to automatically install the dependencies, i.e. the
-``blast_datatypes`` repository which defines the BLAST XML file format
-(``blastxml``) and protein and nucleotide BLAST databases (``blastdbp`` and
-``blastdbn``).
+BLAST+ binaries and the ``blast_datatypes`` repository which defines the
+BLAST XML file format (``blastxml``), protein and nucleotide BLAST databases
+(``blastdbp`` and ``blastdbn``), and so on.
See the configuration notes below.
@@ -47,6 +47,7 @@
+
@@ -61,7 +62,7 @@
files.
You must install the NCBI BLAST+ standalone tools somewhere on the system
-path. Currently the unit tests are written using "BLAST 2.2.28+".
+path. Currently the unit tests are written using "BLAST 2.2.29+".
Run the functional tests (adjusting the section identifier to match your
``tool_conf.xml.sample`` file)::
@@ -91,9 +92,9 @@
will appear as ``N/A`` in the tabular output.
The BLAST+ binaries support multi-threaded operation, which is handled via the
-$GALAXY_SLOTS environment variable. This should be set automatically by Galaxy
-via your job runner settings, which allows you to (for example) allocate four
-cores to each BLAST job.
+``$GALAXY_SLOTS`` environment variable. This should be set automatically by
+Galaxy via your job runner settings, which allows you to (for example) allocate
+four cores to each BLAST job.
In addition, the BLAST+ wrappers also support high level parallelism by task
splitting if ``use_tasked_jobs = True`` is enabled in your ``universe_wsgi.ini``
@@ -111,19 +112,19 @@
v0.0.11 - Final revision as part of the Galaxy main repository, and the
first release via the Tool Shed
v0.0.12 - Implements genetic code option for translation searches.
- - Changes to 1000 sequences at a time (to cope with
+ - Changes ```` to 1000 sequences at a time (to cope with
very large sets of queries where BLAST+ can become memory hungry)
- Include warning that BLAST+ with subject FASTA gives pairwise
e-values
v0.0.13 - Use the new error handling options in Galaxy (the previously
- bundled hide_stderr.py script is no longer needed).
+ bundled ``hide_stderr.py`` script is no longer needed).
v0.0.14 - Support for makeblastdb and blastdbinfo with local BLAST databases
in the history (using work from Edward Kirton), requires v0.0.14
- of the 'blast_datatypes' repository from the Tool Shed.
+ of the ``blast_datatypes`` repository from the Tool Shed.
v0.0.15 - Stronger warning in help text against searching against subject
FASTA files (better looking e-values than you might be expecting).
v0.0.16 - Added repository_dependencies.xml for automates installation of the
- 'blast_datatypes' repository from the Tool Shed.
+ ``blast_datatypes`` repository from the Tool Shed.
v0.0.17 - The BLAST+ search tools now default to extended tabular output
(all too often our users where having to re-run searches just to
get one of the missing columns like query or subject length)
@@ -138,36 +139,44 @@
- Added percentage identity option to BLASTN.
- Fallback on ElementTree if cElementTree missing in XML to tabular.
- Link to Tool Shed added to help text and this documentation.
- - Tweak dependency on blast_datatypes to also work on Test Tool Shed.
- - Dependency on new package_blast_plus_2_2_26 in Tool Shed.
+ - Tweak dependency on ``blast_datatypes`` to also work on Test Tool Shed.
+ - Dependency on new ``package_blast_plus_2_2_26`` in Tool Shed.
- Adopted standard MIT License.
- Development moved to GitHub, https://github.com/peterjc/galaxy_blast
- Updated citation information (Cock et al. 2013).
-v0.0.21 - Use macros to simplify the XML wrappers.
+v0.0.21 - Use macros to simplify the XML wrappers (by John Chilton).
- Added wrapper for dustmasker.
- - Enabled masking for makeblastdb.
- - Requires 'maskinfo-asn1' and 'maskinfo-asn1-binary' datatypes.
- defined in updated blast_datatypes on Galaxy ToolShed.
+ - Enabled masking for makeblastdb (Nicola Soranzo).
+ - Requires ``maskinfo-asn1`` and ``maskinfo-asn1-binary`` datatypes,
+ defined in ``blast_datatypes`` v0.0.17 on Galaxy ToolShed.
- Tests updated for BLAST+ 2.2.27 instead of BLAST+ 2.2.26.
- - Now depends on package_blast_plus_2_2_27 in ToolShed.
-v0.0.22 - More use macros to simplify the wrappers.
- - Set number of threads via $GALAXY_SLOTS environment variable.
+ - Now depends on ``package_blast_plus_2_2_27`` in ToolShed.
+v0.0.22 - More use of macros to simplify the wrappers.
+ - Set number of threads via ``$GALAXY_SLOTS`` environment variable.
- More descriptive default output names.
- - Tests require updated BLAST DB definitions (blast_datatypes v0.0.18).
+ - Tests require updated BLAST DB definitions (``blast_datatypes`` v0.0.18).
- Pre-check for duplicate identifiers in makeblastdb wrapper.
- Tests updated for BLAST+ 2.2.28 instead of BLAST+ 2.2.27.
- - Now depends on package_blast_plus_2_2_28 in ToolShed.
+ - Now depends on ``package_blast_plus_2_2_28`` in ToolShed.
- Extended tabular output includes 'salltitles' as column 25.
-v0.1.00 - Now depends on package_blast_plus_2_2_29 in ToolShed.
- - Tabular output now includes option to pick specific columns,
- including previously unavailable taxonomy columns.
- - BLAST XML to tabular tool supports multiple input files.
+v0.1.00 - Now depends on ``package_blast_plus_2_2_29`` in ToolShed.
+ - Tabular output now includes option to pick specific columns
+ (based on contribution from Jim Johnson), including previously
+ unavailable taxonomy columns.
+ - BLAST XML to tabular tool supports multiple input files
+ (based on contribution from Jim Johnson).
- More detailed descriptions for BLASTN and BLASTP task option.
- - Wrappers for segmasker, dustmasker and convert2blastmask.
+ - Wrappers for segmasker, dustmasker and convert2blastmask
+ (contribution from Bjoern Gruening).
- Supports using maskinfo with makeblastdb wrapper.
- Supports setting a taxonomy ID in makeblastdb wrapper.
- Subtle changes like new conditional settings will require some old
- workflows be updated to cope.
+ workflows be updated to cope.
+v0.1.01 - Requires ``blastdbd`` datatype (``blast_datatypes`` v0.0.19).
+ - Wrapper for makeprofiledb added to create protein domain databases
+ (based on contribution from Bjoern Gruening).
+ - The RPS-BLAST and RPS-TBLASTN wrappers support using a protein
+ domain database from the user's history.
======= ======================================================================
diff -r abc41ef6c6d4 -r 148eceb80cbb tools/ncbi_blast_plus/ncbi_macros.xml
--- a/tools/ncbi_blast_plus/ncbi_macros.xml Tue Mar 11 11:31:38 2014 -0400
+++ b/tools/ncbi_blast_plus/ncbi_macros.xml Wed Mar 19 10:51:45 2014 -0400
@@ -228,10 +228,8 @@
-
-
@@ -244,13 +242,11 @@
-
diff -r abc41ef6c6d4 -r 148eceb80cbb tools/ncbi_blast_plus/ncbi_makeprofiledb.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/tools/ncbi_blast_plus/ncbi_makeprofiledb.xml Wed Mar 19 10:51:45 2014 -0400
@@ -0,0 +1,127 @@
+
+ Make profile database
+
+ makeprofiledb
+ ncbi_macros.xml
+
+
+
+##Unlike makeblastdb, makeprofiledb needs directory to exist already:
+mkdir -p $outfile.extra_files_path &&
+makeprofiledb -out "${os.path.join($outfile.extra_files_path,'blastdb')}"
+
+##We turn $infile_list into $infiles with a configfile entry defined below
+-in $infiles
+
+#if $title:
+-title "$title"
+#else:
+##Would default to being based on the cryptic Galaxy filenames, which is unhelpful
+-title "Profile Database"
+#end if
+
+-threshold $threshold
+
+#if str($contain_pssm_scores.contain_pssm_scores_type) == 'no':
+ -gapopen $contain_pssm_scores.gapopen
+ -gapextend $contain_pssm_scores.gapextend
+ -scale $contain_pssm_scores.scale
+ -matrix $contain_pssm_scores.matrix
+#end if
+
+-obsr_threshold $obsr_threshold
+-exclude_invalid $exclude_invalid
+
+-logfile "$outfile"
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+#for $infile in $input_file
+${infile}
+#end for
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+**What it does**
+
+Make a protein domain profile database (for use with RPS-BLAST or RSP-TBLASTN)
+from one or more Position Specific Scoring Matrices (PSSM) files in the NCBI
+"scoremat" ASN.1 format (usually named ``*.smp``).
+
+This is a wrapper for the NCBI BLAST+ tool 'makeprofiledb'.
+
+More information about makeprofiledb can be found in the `BLAST Command Line Applications User Manual`_.
+
+.. _BLAST Command Line Applications User Manual: http://www.ncbi.nlm.nih.gov/books/NBK1763/
+
+
+**References**
+
+If you use this Galaxy tool in work leading to a scientific publication please
+cite the following papers:
+
+@REFERENCES@
+
+
diff -r abc41ef6c6d4 -r 148eceb80cbb tools/ncbi_blast_plus/ncbi_rpsblast_wrapper.xml
--- a/tools/ncbi_blast_plus/ncbi_rpsblast_wrapper.xml Tue Mar 11 11:31:38 2014 -0400
+++ b/tools/ncbi_blast_plus/ncbi_rpsblast_wrapper.xml Wed Mar 19 10:51:45 2014 -0400
@@ -1,4 +1,4 @@
-
+
Search protein domain database (PSSMs) with protein query sequence(s)
diff -r abc41ef6c6d4 -r 148eceb80cbb tools/ncbi_blast_plus/ncbi_rpstblastn_wrapper.xml
--- a/tools/ncbi_blast_plus/ncbi_rpstblastn_wrapper.xml Tue Mar 11 11:31:38 2014 -0400
+++ b/tools/ncbi_blast_plus/ncbi_rpstblastn_wrapper.xml Wed Mar 19 10:51:45 2014 -0400
@@ -1,4 +1,4 @@
-
+
Search protein domain database (PSSMs) with translated nucleotide query sequence(s)
diff -r abc41ef6c6d4 -r 148eceb80cbb tools/ncbi_blast_plus/repository_dependencies.xml
--- a/tools/ncbi_blast_plus/repository_dependencies.xml Tue Mar 11 11:31:38 2014 -0400
+++ b/tools/ncbi_blast_plus/repository_dependencies.xml Wed Mar 19 10:51:45 2014 -0400
@@ -1,4 +1,4 @@
-
+