From fcb3e207d5eaa2b8fce32bf65b6d07724da049a5 Mon Sep 17 00:00:00 2001 From: Prashant Gaurav Date: Mon, 27 Jun 2011 16:25:33 -0400 Subject: [PATCH 1/3] added prefix and workdir option, fixed -d option --- gtfold-mfe/include/algorithms-partition.h | 2 +- gtfold-mfe/include/options.h | 3 ++ gtfold-mfe/src/algorithms-partition.c | 11 ++-- gtfold-mfe/src/main.cc | 21 +++----- gtfold-mfe/src/options.cc | 61 +++++++++++++++++------ 5 files changed, 64 insertions(+), 34 deletions(-) diff --git a/gtfold-mfe/include/algorithms-partition.h b/gtfold-mfe/include/algorithms-partition.h index ef55266..3bfb26d 100644 --- a/gtfold-mfe/include/algorithms-partition.h +++ b/gtfold-mfe/include/algorithms-partition.h @@ -15,7 +15,7 @@ typedef struct _pFuncData { */ void fill_partition_fn_arrays(int len, double** QB, double** Q, double** QM); void fillBasePairProbabilities(int length, double **Q, double **QB, double **QM, double**P); -void printBasePairProbabilities(int n, int *structure, double **P); +void printBasePairProbabilities(int n, int *structure, double **P, const char* bppfile); double probabilityUnpaired(int length, int i, double **P); diff --git a/gtfold-mfe/include/options.h b/gtfold-mfe/include/options.h index 58db1a8..4d4dbf1 100644 --- a/gtfold-mfe/include/options.h +++ b/gtfold-mfe/include/options.h @@ -25,7 +25,10 @@ extern bool UNAMODE; extern string seqfile; extern string constraintsFile; extern string shapeFile; +extern string outputDir; extern string outputFile; +extern string bppOutFile; +extern string suboptFile; extern string paramDir; extern float suboptDelta; diff --git a/gtfold-mfe/src/algorithms-partition.c b/gtfold-mfe/src/algorithms-partition.c index a914ddd..fa3b9b8 100644 --- a/gtfold-mfe/src/algorithms-partition.c +++ b/gtfold-mfe/src/algorithms-partition.c @@ -199,16 +199,21 @@ void fillBasePairProbabilities(int length, double **Q, double **QB, double **QM, * unpaired. * @param P Partition function array */ -void printBasePairProbabilities(int n, int *structure, double **P) { +void printBasePairProbabilities(int n, int *structure, double **P, const char* outfile) { + FILE* outp = fopen(outfile,"w"); + if (outp == NULL) { + fprintf(stderr, "printBasePairProbabilities() : Cannot open %s",outfile); + } int i; for(i=1; i<=n; ++i) { int j = structure[i]; if(j) - printf("%d-%d pair\tPr: %f\n", i, j, P[MIN(i,j)][MAX(i,j)]); + fprintf(outp, "%d-%d pair\tPr: %f\n", i, j, P[MIN(i,j)][MAX(i,j)]); else - printf("%d unpaired\tPr: %f\n", i, probabilityUnpaired(n, i, P)); + fprintf(outp, "%d unpaired\tPr: %f\n", i, probabilityUnpaired(n, i, P)); } + fclose(outp); } /** diff --git a/gtfold-mfe/src/main.cc b/gtfold-mfe/src/main.cc index 893e468..52172cd 100644 --- a/gtfold-mfe/src/main.cc +++ b/gtfold-mfe/src/main.cc @@ -250,20 +250,11 @@ int main(int argc, char** argv) { t1 = get_seconds(); ss_map_t subopt_data = subopt_traceback(seq.length(), 100.0*suboptDelta); t1 = get_seconds() - t1; - printf("Subopt traceback running time: %9.6f seconds\n\n", t1); + printf("\n"); + printf("Subopt traceback running time: %9.6f seconds\n", t1); - string suboptfile; - suboptfile += seqfile; - if(suboptfile.find("/") != string::npos) { - size_t pos = suboptfile.find_last_of("/"); - suboptfile.erase(0,pos+1); - } - if(suboptfile.find(".") != string::npos) - suboptfile.erase(suboptfile.rfind(".")); - suboptfile += ".ss"; - - printf("Suboptimal structures saved in %s\n", suboptfile.c_str()); - save_subopt_file(suboptfile, subopt_data, seq, energy); + printf("Subopt structures saved in %s\n", suboptFile.c_str()); + save_subopt_file(suboptFile, subopt_data, seq, energy); free_fold(seq.length()); exit(0); } @@ -301,6 +292,7 @@ int main(int argc, char** argv) { } if(BPP_ENABLED){ + printf("\n"); printf("Calculating partition function\n"); double ** Q, **QM, **QB, **P; Q = mallocTwoD(seq.length() + 1, seq.length() + 1); @@ -311,7 +303,8 @@ int main(int argc, char** argv) { fill_partition_fn_arrays(seq.length(), Q, QB, QM); fillBasePairProbabilities(seq.length(), Q, QB, QM, P); - printBasePairProbabilities(seq.length(), structure, P); + printBasePairProbabilities(seq.length(), structure, P, bppOutFile.c_str()); + printf("Saved BPP output in %s\n",bppOutFile.c_str()); freeTwoD(Q, seq.length() + 1, seq.length() + 1); freeTwoD(QM, seq.length() + 1, seq.length() + 1); diff --git a/gtfold-mfe/src/options.cc b/gtfold-mfe/src/options.cc index 212fe3b..6dad154 100644 --- a/gtfold-mfe/src/options.cc +++ b/gtfold-mfe/src/options.cc @@ -20,7 +20,11 @@ bool b_prefilter = false; string seqfile = ""; string constraintsFile = ""; +string outputPrefix = ""; string outputFile = ""; +string suboptFile = ""; +string bppOutFile = ""; +string outputDir = ""; string shapeFile = ""; string paramDir; // default value @@ -48,10 +52,11 @@ void help() { printf(" -p --paramdir DIR Path to directory from where parameters are to be read\n"); printf(" -m Enable terminal mismatch calculations\n"); printf(" -n, --noisolate Prevent isolated base pairs from forming\n"); - printf(" -o, --output FILE Output to FILE (default output is to a .ct extension)\n"); + printf(" -o, --output NAME Name output files with prefix\n"); + printf(" -w, --workDir DIR Path to directory for output files\n"); printf(" -t, --threads num Limit number of threads used\n"); printf(" --unamode Enable UNAfold mode. \n"); - printf(" --prefilter value1,value2 Sets the prefilter mode similar to UNAfold\n"); + printf(" --prefilter value1,value2 \n\t\t\tSets the prefilter mode similar to UNAfold\n"); printf("\n"); printf(" -h, --help Output help (this message) and exit\n"); @@ -89,20 +94,30 @@ void parse_options(int argc, char** argv) { help(); } else if(strcmp(argv[i], "--limitCD") == 0 || strcmp(argv[i], "-d") == 0) { if(i < argc){ - LIMIT_DISTANCE = true; contactDistance = atoi(argv[++i]); + stringstream ss; + ss << contactDistance; + if (contactDistance >= 0 && !strcmp(ss.str().c_str(),argv[i])) + LIMIT_DISTANCE = true; + else + help(); } else help(); } else if(strcmp(argv[i], "--noisolate") == 0 || strcmp(argv[i], "-n") == 0) { NOISOLATE = true; - } else if(strcmp(argv[i], "--output") == 0 || strcmp(argv[i], "-o") == 0) { + } else if(strcmp(argv[i], "--prefix") == 0 || strcmp(argv[i], "-o") == 0) { + if(i < argc) + outputPrefix = argv[++i]; + else + help(); + } else if (strcmp(argv[i], "--workdir") == 0 || strcmp(argv[i], "-w") == 0) { if(i < argc) - outputFile = argv[++i]; + outputDir = argv[++i]; else help(); } else if (strcmp(argv[i], "--paramdir") == 0 || strcmp(argv[i], "-p") == 0) { - if(i < argc) { + if(i < argc) { paramDir = argv[++i]; PARAM_DIR = true; } @@ -122,7 +137,7 @@ void parse_options(int argc, char** argv) { printf("INVALID ARGUMENTS: --prefilter accepts positive integers\n\n"); help(); } - b_prefilter =true; + b_prefilter = true; prefilter1 = value1; prefilter2 = value2; } else @@ -165,24 +180,36 @@ void parse_options(int argc, char** argv) { } // If no output file specified, create one - if(outputFile.empty()) { - + if(outputPrefix.empty()) { // base it off the input file - outputFile += seqfile; + outputPrefix += seqfile; size_t pos; // extract file name from the path - if ((pos=outputFile.find_last_of('/')) > 0) { - outputFile = outputFile.substr(pos+1); + if ((pos=outputPrefix.find_last_of('/')) > 0) { + outputPrefix = outputPrefix.substr(pos+1); } // and if an extension exists, remove it ... - if(outputFile.find(".") != string::npos) - outputFile.erase(outputFile.rfind(".")); + if(outputPrefix.find(".") != string::npos) + outputPrefix.erase(outputPrefix.rfind(".")); + } - // ... and append the .ct - outputFile += ".ct"; + // If output dir specified + if (!outputDir.empty()) { + outputFile += outputDir; + suboptFile += outputDir; + bppOutFile += outputDir; } + // ... and append the .ct + outputFile += outputPrefix; + outputFile += ".ct"; + + suboptFile += outputPrefix; + suboptFile += "_ss.txt"; + + bppOutFile += outputPrefix; + bppOutFile += "_bpp.txt"; } /** @@ -227,11 +254,13 @@ void printRunConfiguration(string seq) { if (BPP_ENABLED == true) { printf("+ calculating base pair probabilities\n"); + printf("+ BPP output file: %s\n", bppOutFile.c_str()); standardRun = false; } if (SUBOPT_ENABLED) { printf("+ calculating suboptimal structures within %f kcal/mol of MFE\n", suboptDelta); + printf("+ suboptimal structures file: %s\n", suboptFile.c_str()); standardRun = false; } From 43b8ec5913c7ca17c829a2ac42c91d324ea9a784 Mon Sep 17 00:00:00 2001 From: Prashant Gaurav Date: Mon, 27 Jun 2011 17:26:32 -0400 Subject: [PATCH 2/3] added Vienna energy params --- gtfold-mfe/configure | 3 +- gtfold-mfe/configure.in | 2 +- gtfold-mfe/data/Makefile.am | 2 +- gtfold-mfe/data/Makefile.in | 2 +- gtfold-mfe/data/RNAParams/Makefile.am | 23 + gtfold-mfe/data/RNAParams/Makefile.in | 399 +++++++++++++++++ gtfold-mfe/data/RNAParams/dangle.DAT | 8 + gtfold-mfe/data/RNAParams/int11.DAT | 24 ++ gtfold-mfe/data/RNAParams/int21.DAT | 96 +++++ gtfold-mfe/data/RNAParams/int22.DAT | 576 +++++++++++++++++++++++++ gtfold-mfe/data/RNAParams/loop.DAT | 30 ++ gtfold-mfe/data/RNAParams/miscloop.DAT | 12 + gtfold-mfe/data/RNAParams/sint2.DAT | 24 ++ gtfold-mfe/data/RNAParams/sint4.DAT | 576 +++++++++++++++++++++++++ gtfold-mfe/data/RNAParams/stack.DAT | 16 + gtfold-mfe/data/RNAParams/tloop.DAT | 30 ++ gtfold-mfe/data/RNAParams/tstacke.DAT | 16 + gtfold-mfe/data/RNAParams/tstackh.DAT | 16 + gtfold-mfe/data/RNAParams/tstacki.DAT | 16 + gtfold-mfe/data/RNAParams/tstackm.DAT | 16 + 20 files changed, 1883 insertions(+), 4 deletions(-) create mode 100644 gtfold-mfe/data/RNAParams/Makefile.am create mode 100644 gtfold-mfe/data/RNAParams/Makefile.in create mode 100644 gtfold-mfe/data/RNAParams/dangle.DAT create mode 100644 gtfold-mfe/data/RNAParams/int11.DAT create mode 100644 gtfold-mfe/data/RNAParams/int21.DAT create mode 100644 gtfold-mfe/data/RNAParams/int22.DAT create mode 100644 gtfold-mfe/data/RNAParams/loop.DAT create mode 100644 gtfold-mfe/data/RNAParams/miscloop.DAT create mode 100644 gtfold-mfe/data/RNAParams/sint2.DAT create mode 100644 gtfold-mfe/data/RNAParams/sint4.DAT create mode 100644 gtfold-mfe/data/RNAParams/stack.DAT create mode 100644 gtfold-mfe/data/RNAParams/tloop.DAT create mode 100644 gtfold-mfe/data/RNAParams/tstacke.DAT create mode 100644 gtfold-mfe/data/RNAParams/tstackh.DAT create mode 100644 gtfold-mfe/data/RNAParams/tstacki.DAT create mode 100644 gtfold-mfe/data/RNAParams/tstackm.DAT diff --git a/gtfold-mfe/configure b/gtfold-mfe/configure index 37e6205..c0dc675 100755 --- a/gtfold-mfe/configure +++ b/gtfold-mfe/configure @@ -6047,7 +6047,7 @@ fi ac_config_files="$ac_config_files Makefile src/Makefile data/Makefile include/Makefile" -ac_config_files="$ac_config_files data/Turner99/Makefile data/Turner04/Makefile data/Andronescu/Makefile data/UNAParams/Makefile" +ac_config_files="$ac_config_files data/Turner99/Makefile data/Turner04/Makefile data/Andronescu/Makefile data/UNAParams/Makefile data/RNAParams/Makefile" cat >confcache <<\_ACEOF @@ -6701,6 +6701,7 @@ do "data/Turner04/Makefile") CONFIG_FILES="$CONFIG_FILES data/Turner04/Makefile" ;; "data/Andronescu/Makefile") CONFIG_FILES="$CONFIG_FILES data/Andronescu/Makefile" ;; "data/UNAParams/Makefile") CONFIG_FILES="$CONFIG_FILES data/UNAParams/Makefile" ;; + "data/RNAParams/Makefile") CONFIG_FILES="$CONFIG_FILES data/RNAParams/Makefile" ;; *) { { $as_echo "$as_me:$LINENO: error: invalid argument: $ac_config_target" >&5 $as_echo "$as_me: error: invalid argument: $ac_config_target" >&2;} diff --git a/gtfold-mfe/configure.in b/gtfold-mfe/configure.in index e4e1755..03441fc 100644 --- a/gtfold-mfe/configure.in +++ b/gtfold-mfe/configure.in @@ -178,7 +178,7 @@ AM_CONDITIONAL(GTFOLD_DEBUG, test x$debug = xtrue) dnl Create makefiles and other configuration files AC_CONFIG_FILES([Makefile src/Makefile data/Makefile include/Makefile]) -AC_CONFIG_FILES([data/Turner99/Makefile data/Turner04/Makefile data/Andronescu/Makefile data/UNAParams/Makefile]) +AC_CONFIG_FILES([data/Turner99/Makefile data/Turner04/Makefile data/Andronescu/Makefile data/UNAParams/Makefile data/RNAParams/Makefile]) dnl Generate `config.status' and launch it AC_OUTPUT diff --git a/gtfold-mfe/data/Makefile.am b/gtfold-mfe/data/Makefile.am index b6af86e..001e73e 100644 --- a/gtfold-mfe/data/Makefile.am +++ b/gtfold-mfe/data/Makefile.am @@ -1,2 +1,2 @@ -SUBDIRS = UNAParams Turner04 Turner99 Andronescu +SUBDIRS = UNAParams RNAParams Turner04 Turner99 Andronescu diff --git a/gtfold-mfe/data/Makefile.in b/gtfold-mfe/data/Makefile.in index f591147..a245c3c 100644 --- a/gtfold-mfe/data/Makefile.in +++ b/gtfold-mfe/data/Makefile.in @@ -189,7 +189,7 @@ target_vendor = @target_vendor@ top_build_prefix = @top_build_prefix@ top_builddir = @top_builddir@ top_srcdir = @top_srcdir@ -SUBDIRS = UNAParams Turner04 Turner99 Andronescu +SUBDIRS = UNAParams RNAParams Turner04 Turner99 Andronescu all: all-recursive .SUFFIXES: diff --git a/gtfold-mfe/data/RNAParams/Makefile.am b/gtfold-mfe/data/RNAParams/Makefile.am new file mode 100644 index 0000000..8655bda --- /dev/null +++ b/gtfold-mfe/data/RNAParams/Makefile.am @@ -0,0 +1,23 @@ +## Process this file with automake to produce Makefile.in + +gtfold_datadir = $(datadir)/@PACKAGE@/RNAParams + +gtfold_data_DATA = \ + stack.DAT\ + miscloop.DAT\ + dangle.DAT\ + loop.DAT\ + int11.DAT\ + int21.DAT\ + int22.DAT\ + tloop.DAT\ + tstackh.DAT\ + tstacki.DAT\ + tstacke.DAT\ + tstackm.DAT + + +EXTRA_DIST = $(gtfold_data_DATA) + +CLEANFILES = *~ + diff --git a/gtfold-mfe/data/RNAParams/Makefile.in b/gtfold-mfe/data/RNAParams/Makefile.in new file mode 100644 index 0000000..6f1691d --- /dev/null +++ b/gtfold-mfe/data/RNAParams/Makefile.in @@ -0,0 +1,399 @@ +# Makefile.in generated by automake 1.11 from Makefile.am. +# @configure_input@ + +# Copyright (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, +# 2003, 2004, 2005, 2006, 2007, 2008, 2009 Free Software Foundation, +# Inc. +# This Makefile.in is free software; the Free Software Foundation +# gives unlimited permission to copy and/or distribute it, +# with or without modifications, as long as this notice is preserved. + +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY, to the extent permitted by law; without +# even the implied warranty of MERCHANTABILITY or FITNESS FOR A +# PARTICULAR PURPOSE. + +@SET_MAKE@ + +VPATH = @srcdir@ +pkgdatadir = $(datadir)/@PACKAGE@ +pkgincludedir = $(includedir)/@PACKAGE@ +pkglibdir = $(libdir)/@PACKAGE@ +pkglibexecdir = $(libexecdir)/@PACKAGE@ +am__cd = CDPATH="$${ZSH_VERSION+.}$(PATH_SEPARATOR)" && cd +install_sh_DATA = $(install_sh) -c -m 644 +install_sh_PROGRAM = $(install_sh) -c +install_sh_SCRIPT = $(install_sh) -c +INSTALL_HEADER = $(INSTALL_DATA) +transform = $(program_transform_name) +NORMAL_INSTALL = : +PRE_INSTALL = : +POST_INSTALL = : +NORMAL_UNINSTALL = : +PRE_UNINSTALL = : +POST_UNINSTALL = : +build_triplet 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+ 2.20 1.00 1.80 2.00 1.10 1.90 2.00 1.90 1.80 2.00 1.50 -1.20 2.00 1.90 -0.20 1.90 + 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 + 3.40 2.50 2.50 2.00 2.60 2.50 2.00 2.50 2.50 2.00 2.70 1.30 2.00 2.50 2.30 1.70 + 1.00 -0.30 0.50 2.00 -0.20 0.70 2.00 0.70 0.50 2.00 0.30 -2.50 2.00 0.70 -1.50 0.70 + 2.90 1.70 2.50 2.00 1.80 1.60 2.00 1.60 2.50 2.00 2.20 1.30 2.00 1.60 2.30 0.80 diff --git a/gtfold-mfe/data/RNAParams/loop.DAT b/gtfold-mfe/data/RNAParams/loop.DAT new file mode 100644 index 0000000..98c1285 --- /dev/null +++ b/gtfold-mfe/data/RNAParams/loop.DAT @@ -0,0 +1,30 @@ +1 inf 3.80 inf +2 4.10 2.80 inf +3 5.10 3.20 5.70 +4 1.70 3.60 5.60 +5 1.80 4.00 5.60 +6 2.00 4.40 5.40 +7 2.20 4.59 5.90 +8 2.30 4.70 5.60 +9 2.40 4.80 6.40 +10 2.50 4.90 6.50 +11 2.60 5.00 6.60 +12 2.70 5.10 6.70 +13 2.78 5.19 6.78 +14 2.86 5.27 6.86 +15 2.94 5.34 6.94 +16 3.01 5.41 7.01 +17 3.07 5.48 7.07 +18 3.13 5.54 7.13 +19 3.19 5.60 7.19 +20 3.25 5.65 7.25 +21 3.30 5.71 7.30 +22 3.35 5.76 7.35 +23 3.40 5.80 7.40 +24 3.45 5.85 7.44 +25 3.49 5.89 7.49 +26 3.53 5.94 7.53 +27 3.57 5.98 7.57 +28 3.61 6.02 7.61 +29 3.65 6.05 7.65 +30 3.69 6.09 7.69 diff --git a/gtfold-mfe/data/RNAParams/miscloop.DAT b/gtfold-mfe/data/RNAParams/miscloop.DAT new file mode 100644 index 0000000..3c000a5 --- /dev/null +++ b/gtfold-mfe/data/RNAParams/miscloop.DAT @@ -0,0 +1,12 @@ +1.079 +3.00 +.50 .50 .50 .50 +3.40 .00 .40 +10.10 -0.30 -0.30 +0.50 +0.0 +0.30 +1.60 +1.40 +4.10 +0 diff --git a/gtfold-mfe/data/RNAParams/sint2.DAT b/gtfold-mfe/data/RNAParams/sint2.DAT new file mode 100644 index 0000000..96eabfd --- /dev/null +++ b/gtfold-mfe/data/RNAParams/sint2.DAT @@ -0,0 +1,24 @@ +1.70 1.70 1.70 1.70 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 +1.70 1.70 1.70 1.70 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 +1.70 1.70 -0.40 1.70 1.10 1.10 -1.00 1.10 1.10 1.10 -1.00 1.10 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-0.40 1.70 1.70 1.70 -0.40 1.70 +1.70 1.70 1.70 1.70 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 +1.70 1.70 1.70 1.70 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 +1.70 1.70 1.70 1.70 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 +1.70 1.70 -0.40 1.70 1.10 1.10 -1.00 1.10 1.10 1.10 -1.00 1.10 1.70 1.70 -0.40 1.70 1.70 1.70 -0.40 1.70 1.70 1.70 -0.40 1.70 +1.70 1.70 1.70 1.70 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 1.70 diff --git a/gtfold-mfe/data/RNAParams/sint4.DAT b/gtfold-mfe/data/RNAParams/sint4.DAT new file mode 100644 index 0000000..c878345 --- /dev/null +++ b/gtfold-mfe/data/RNAParams/sint4.DAT @@ -0,0 +1,576 @@ +2.80 2.30 1.70 2.00 2.80 3.40 2.00 3.40 1.70 2.00 2.10 1.00 2.00 3.10 2.20 2.90 +2.60 2.20 1.60 2.00 2.60 2.60 2.00 2.60 1.60 2.00 2.00 -0.20 2.00 2.30 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-0.30 0.50 2.00 -0.20 0.70 2.00 0.70 0.50 2.00 0.30 -2.50 2.00 0.70 -1.50 0.70 +2.90 1.70 2.50 2.00 1.80 1.60 2.00 1.60 2.50 2.00 2.20 1.30 2.00 1.60 2.30 0.80 diff --git a/gtfold-mfe/data/RNAParams/stack.DAT b/gtfold-mfe/data/RNAParams/stack.DAT new file mode 100644 index 0000000..04a6889 --- /dev/null +++ b/gtfold-mfe/data/RNAParams/stack.DAT @@ -0,0 +1,16 @@ +inf inf inf inf inf inf inf inf inf inf inf inf inf inf inf -0.90 +inf inf inf inf inf inf inf inf inf inf inf inf inf inf -2.20 inf +inf inf inf inf inf inf inf inf inf inf inf inf inf -2.10 inf -0.60 +inf inf inf inf inf inf inf inf inf inf inf inf -1.10 inf -1.40 inf +inf inf inf inf inf inf inf inf inf inf inf -2.10 inf inf inf inf +inf inf inf inf inf inf inf inf inf inf -3.30 inf inf inf inf inf +inf inf inf inf inf inf inf inf inf -2.40 inf -1.40 inf inf inf inf +inf inf inf inf inf inf inf inf -2.10 inf -2.10 inf inf inf inf inf +inf inf inf inf inf inf inf -2.40 inf inf inf inf inf inf inf -1.30 +inf inf inf inf inf inf -3.40 inf inf inf inf inf inf inf -2.50 inf +inf inf inf inf inf -3.30 inf -1.50 inf inf inf inf inf -2.10 inf -0.50 +inf inf inf inf -2.20 inf -2.50 inf inf inf inf inf -1.40 inf 1.30 inf +inf inf inf -1.30 inf inf inf inf inf inf inf -1.00 inf inf inf inf +inf inf -2.40 inf inf inf inf inf inf inf -1.50 inf inf inf inf inf +inf -2.10 inf -1.00 inf inf inf inf inf -1.40 inf 0.30 inf inf inf inf +-0.90 inf -1.30 inf inf inf inf inf -0.60 inf -0.50 inf inf inf inf inf diff --git a/gtfold-mfe/data/RNAParams/tloop.DAT b/gtfold-mfe/data/RNAParams/tloop.DAT new file mode 100644 index 0000000..dda2750 --- /dev/null +++ b/gtfold-mfe/data/RNAParams/tloop.DAT @@ -0,0 +1,30 @@ +GGGGAC -3.00 +GGUGAC -3.00 +CGAAAG -3.00 +GGAGAC -3.00 +CGCAAG -3.00 +GGAAAC -3.00 +CGGAAG -3.00 +CUUCGG -3.00 +CGUGAG -3.00 +CGAAGG -2.50 +CUACGG -2.50 +GGCAAC -2.50 +CGCGAG -2.50 +UGAGAG -2.50 +CGAGAG -2.00 +AGAAAU -2.00 +CGUAAG -2.00 +CUAACG -2.00 +UGAAAG -2.00 +GGAAGC -1.50 +GGGAAC -1.50 +UGAAAA -1.50 +AGCAAU -1.50 +AGUAAU -1.50 +CGGGAG -1.50 +AGUGAU -1.50 +GGCGAC -1.50 +GGGAGC -1.50 +GUGAAC -1.50 +UGGAAA -1.50 diff --git a/gtfold-mfe/data/RNAParams/tstacke.DAT b/gtfold-mfe/data/RNAParams/tstacke.DAT new file mode 100644 index 0000000..342f641 --- /dev/null +++ b/gtfold-mfe/data/RNAParams/tstacke.DAT @@ -0,0 +1,16 @@ +inf inf inf inf inf inf inf inf inf inf inf inf -0.80 -1.00 -0.80 inf +inf inf inf inf inf inf inf inf inf inf inf inf -0.60 -0.70 inf -0.70 +inf inf inf inf inf inf inf inf inf inf inf inf -0.80 inf -0.80 inf +inf inf inf inf inf inf inf inf inf inf inf inf inf -0.80 inf -0.80 +inf inf inf inf inf inf inf inf -1.50 -1.50 -1.40 inf inf inf inf inf +inf inf inf inf inf inf inf inf -1.00 -1.10 inf -0.80 inf inf inf inf +inf inf inf inf inf inf inf inf -1.40 inf -1.60 inf inf inf inf inf +inf inf inf inf inf inf inf inf inf -1.40 inf -1.20 inf inf inf inf +inf inf inf inf -1.10 -1.50 -1.30 inf inf inf inf inf -0.30 -1.00 -0.80 inf +inf inf inf inf -1.10 -0.70 inf -0.50 inf inf inf inf -0.60 -0.70 inf -0.70 +inf inf inf inf -1.60 inf -1.40 inf inf inf inf inf -0.60 inf -0.80 inf +inf inf inf inf inf -1.00 inf -0.70 inf inf inf inf inf -0.80 inf -0.80 +-1.00 -0.80 -1.10 inf inf inf inf inf -1.00 -0.80 -1.10 inf inf inf inf inf +-0.70 -0.60 inf -0.50 inf inf inf inf -0.70 -0.60 inf -0.50 inf inf inf inf +-1.10 inf -1.20 inf inf inf inf inf -0.50 inf -0.80 -0.80 inf inf inf inf +inf -0.60 inf -0.50 inf inf inf inf inf -0.60 -1.10 -0.50 inf inf inf inf diff --git a/gtfold-mfe/data/RNAParams/tstackh.DAT b/gtfold-mfe/data/RNAParams/tstackh.DAT new file mode 100644 index 0000000..7648650 --- /dev/null +++ b/gtfold-mfe/data/RNAParams/tstackh.DAT @@ -0,0 +1,16 @@ +inf inf inf inf inf inf inf inf inf inf inf inf -0.30 -0.50 -0.30 -0.30 +inf inf inf inf inf inf inf inf inf inf inf inf -0.10 -0.20 -1.50 -0.20 +inf inf inf inf inf inf inf inf inf inf inf inf -1.10 -1.20 -0.20 0.20 +inf inf inf inf inf inf inf inf inf inf inf inf -0.30 -0.30 -0.60 -1.10 +inf inf inf inf inf inf inf inf -1.50 -1.50 -1.40 -1.80 inf inf inf inf +inf inf inf inf inf inf inf inf -1.00 -0.90 -2.90 -0.80 inf inf inf inf +inf inf inf inf inf inf inf inf -2.20 -2.00 -1.60 -1.10 inf inf inf inf +inf inf inf inf inf inf inf inf -1.70 -1.40 -1.80 -2.00 inf inf inf inf +inf inf inf inf -1.10 -1.50 -1.30 -2.10 inf inf inf inf 0.20 -0.50 -0.30 -0.30 +inf inf inf inf -1.10 -0.70 -2.40 -0.50 inf inf inf inf -0.10 -0.20 -1.50 -0.20 +inf inf inf inf -2.40 -2.90 -1.40 -1.20 inf inf inf inf -0.90 -1.10 -0.30 0.00 +inf inf inf inf -1.90 -1.00 -2.20 -1.50 inf inf inf inf -0.30 -0.30 -0.40 -1.10 +-0.50 -0.30 -0.60 -0.50 inf inf inf inf -0.50 -0.30 -0.60 -0.50 inf inf inf inf +-0.20 -0.10 -1.20 -0.00 inf inf inf inf -0.20 -0.10 -1.70 0.00 inf inf inf inf +-1.40 -1.20 -0.70 -0.20 inf inf inf inf -0.80 -1.20 -0.30 -0.70 inf inf inf inf +-0.30 -0.10 -0.50 -0.80 inf inf inf inf -0.60 -0.10 -0.60 -0.80 inf inf inf inf diff --git a/gtfold-mfe/data/RNAParams/tstacki.DAT b/gtfold-mfe/data/RNAParams/tstacki.DAT new file mode 100644 index 0000000..dd7b5da --- /dev/null +++ b/gtfold-mfe/data/RNAParams/tstacki.DAT @@ -0,0 +1,16 @@ +inf inf inf inf inf inf inf inf inf inf inf inf 0.70 0.70 -0.40 0.70 +inf inf inf inf inf inf inf inf inf inf inf inf 0.70 0.70 0.70 0.70 +inf inf inf inf inf inf inf inf inf inf inf inf -0.40 0.70 0.70 0.70 +inf inf inf inf inf inf inf inf inf inf inf inf 0.70 0.70 0.70 0.00 +inf inf inf inf inf inf inf inf -0.00 -0.00 -1.10 -0.00 inf inf inf inf +inf inf inf inf inf inf inf inf -0.00 -0.00 -0.00 -0.00 inf inf inf inf +inf inf inf inf inf inf inf inf -1.10 -0.00 -0.00 -0.00 inf inf inf inf +inf inf inf inf inf inf inf inf -0.00 -0.00 -0.00 -0.70 inf inf inf inf +inf inf inf inf -0.00 -0.00 -1.10 -0.00 inf inf inf inf 0.70 0.70 -0.40 0.70 +inf inf inf inf -0.00 -0.00 -0.00 -0.00 inf inf inf inf 0.70 0.70 0.70 0.70 +inf inf inf inf -1.10 -0.00 -0.00 -0.00 inf inf inf inf -0.40 0.70 0.70 0.70 +inf inf inf inf -0.00 -0.00 -0.00 -0.70 inf inf inf inf 0.70 0.70 0.70 0.00 +0.70 0.70 -0.40 0.70 inf inf inf inf 0.70 0.70 -0.40 0.70 inf inf inf inf +0.70 0.70 0.70 0.70 inf inf inf inf 0.70 0.70 0.70 0.70 inf inf inf inf +-0.40 0.70 0.70 0.70 inf inf inf inf -0.40 0.70 0.70 0.70 inf inf inf inf +0.70 0.70 0.70 0.00 inf inf inf inf 0.70 0.70 0.70 0.00 inf inf inf inf diff --git a/gtfold-mfe/data/RNAParams/tstackm.DAT b/gtfold-mfe/data/RNAParams/tstackm.DAT new file mode 100644 index 0000000..b850f80 --- /dev/null +++ b/gtfold-mfe/data/RNAParams/tstackm.DAT @@ -0,0 +1,16 @@ +inf inf inf -1.00 inf inf inf -1.00 inf inf inf -2.20 -0.80 -1.00 -0.80 -0.90 +inf inf -1.50 inf inf inf -1.50 inf inf inf -2.70 inf -0.60 -0.70 -2.20 -0.70 +inf -1.50 inf -1.00 inf -1.50 inf -1.00 inf -2.70 inf -2.20 -0.80 -2.10 -0.80 -0.80 +-1.00 inf -1.50 inf -1.00 inf -1.50 inf -2.20 inf -2.70 inf -1.10 -0.80 -1.10 -0.80 +inf inf inf -1.00 inf inf inf -1.00 -1.70 -1.70 -1.70 -1.70 inf inf inf -1.00 +inf inf -1.50 inf inf inf -1.50 inf -1.00 -1.10 -3.30 -0.80 inf inf -1.50 inf +inf -1.50 inf -1.00 inf -1.50 inf -1.00 -1.70 -2.40 -1.70 -1.70 inf -1.50 inf -1.00 +-1.00 inf -1.50 inf -1.00 inf -1.50 inf -1.60 -1.40 -1.60 -1.20 -1.00 inf -1.50 inf +inf inf inf -2.20 -1.10 -1.50 -1.30 -1.90 inf inf inf -1.00 -0.80 -1.00 -0.80 -1.30 +inf inf -2.70 inf -1.10 -0.70 -3.40 -0.50 inf inf -1.50 inf -0.60 -0.70 -2.50 -0.70 +inf -2.70 inf -2.20 -1.60 -3.30 -1.40 -1.30 inf -1.50 inf -1.00 -0.80 -2.10 -0.80 -0.80 +-2.20 inf -2.70 inf -1.70 -1.00 -2.00 -0.70 -1.00 inf -1.50 inf -1.40 -0.80 1.30 -0.80 +-1.00 -0.80 -1.10 -1.30 inf inf inf -1.00 -1.00 -0.80 -1.10 -1.00 inf inf inf -2.00 +-0.70 -0.60 -2.40 -0.50 inf inf -1.50 inf -0.70 -0.60 -1.50 -0.50 inf inf -2.50 inf +-1.10 -2.10 -1.20 -1.00 inf -1.50 inf -1.00 -0.70 -1.40 -0.80 0.30 inf -2.50 inf -2.00 +-0.90 -0.60 -1.40 -0.50 -1.00 inf -1.50 inf -0.50 -0.60 -0.50 -0.50 -2.00 inf -2.50 inf From 2e9862ac86e70b59b62ce1e0d8fcaab57b7238c1 Mon Sep 17 00:00:00 2001 From: Prashant Gaurav Date: Mon, 27 Jun 2011 17:27:38 -0400 Subject: [PATCH 3/3] changes for --rnafold option --- gtfold-mfe/include/loader.h | 2 +- gtfold-mfe/include/options.h | 1 + gtfold-mfe/src/loader.cc | 10 ++++++++-- gtfold-mfe/src/main.cc | 5 +++-- gtfold-mfe/src/options.cc | 3 +++ 5 files changed, 16 insertions(+), 5 deletions(-) diff --git a/gtfold-mfe/include/loader.h b/gtfold-mfe/include/loader.h index 41d7c6b..1bac05c 100644 --- a/gtfold-mfe/include/loader.h +++ b/gtfold-mfe/include/loader.h @@ -25,7 +25,7 @@ #include "constants.h" #include "data.h" -void readThermodynamicParameters(const char *userdatadir,bool userdatalogic, int unamode,int t_mismatch); +void readThermodynamicParameters(const char *userdatadir,bool userdatalogic, int unamode, int rnamode, int t_mismatch); int initStackValues(const std::string& fileName, const std::string& dirPath); int initMiscloopValues(const std::string& fileName, const std::string& dirPath); diff --git a/gtfold-mfe/include/options.h b/gtfold-mfe/include/options.h index 4d4dbf1..7c0cdbc 100644 --- a/gtfold-mfe/include/options.h +++ b/gtfold-mfe/include/options.h @@ -21,6 +21,7 @@ extern bool SHAPE_ENABLED; extern bool PARAM_DIR; extern bool T_MISMATCH; extern bool UNAMODE; +extern bool RNAMODE; extern string seqfile; extern string constraintsFile; diff --git a/gtfold-mfe/src/loader.cc b/gtfold-mfe/src/loader.cc index 9144c07..0ab17e3 100644 --- a/gtfold-mfe/src/loader.cc +++ b/gtfold-mfe/src/loader.cc @@ -80,14 +80,20 @@ int init; int gail; /* It is either 0 or 1. It is used for grosely asymmetric internal loops */ float prelog; -void readThermodynamicParameters(const char *userdatadir,bool userdatalogic, int unamode = 0, int mismatch = 0) { +void readThermodynamicParameters(const char *userdatadir,bool userdatalogic, + int unamode = 0, int rnamode = 0, int mismatch = 0) { if (!userdatalogic && unamode) { EN_DATADIR.assign(xstr(DATADIR)); EN_DATADIR += "/"; EN_DATADIR += "UNAParams"; + printf("readThermodynamicParameters() %d %s\n",unamode, EN_DATADIR.c_str()); + }else if (!userdatalogic && rnamode) { + EN_DATADIR.assign(xstr(DATADIR)); + EN_DATADIR += "/"; + EN_DATADIR += "RNAParams"; } - else if (!userdatalogic) { + else if (!userdatalogic) { EN_DATADIR.assign(xstr(DATADIR)); EN_DATADIR += "/"; EN_DATADIR += "Turner99"; diff --git a/gtfold-mfe/src/main.cc b/gtfold-mfe/src/main.cc index 52172cd..5a7f707 100644 --- a/gtfold-mfe/src/main.cc +++ b/gtfold-mfe/src/main.cc @@ -226,10 +226,11 @@ int main(int argc, char** argv) { exit(-1); } + printRunConfiguration(seq); + // Read in thermodynamic parameters. Always use Turner99 data (for now) - readThermodynamicParameters(paramDir.c_str(), PARAM_DIR, UNAMODE, T_MISMATCH); + readThermodynamicParameters(paramDir.c_str(), PARAM_DIR, UNAMODE, RNAMODE, T_MISMATCH); - printRunConfiguration(seq); init_fold(seq); diff --git a/gtfold-mfe/src/options.cc b/gtfold-mfe/src/options.cc index 6dad154..77dabb8 100644 --- a/gtfold-mfe/src/options.cc +++ b/gtfold-mfe/src/options.cc @@ -16,6 +16,7 @@ bool VERBOSE = false; bool SHAPE_ENABLED = false; bool T_MISMATCH = false; bool UNAMODE = false; +bool RNAMODE = false; bool b_prefilter = false; string seqfile = ""; @@ -127,6 +128,8 @@ void parse_options(int argc, char** argv) { T_MISMATCH = true; } else if (strcmp(argv[i], "--unamode") == 0) { UNAMODE = true; + } else if (strcmp(argv[i], "--rnafold") == 0) { + RNAMODE = true; } else if (strcmp(argv[i], "--prefilter") == 0) { if(i < argc) { int value1 = -1, value2 = -1;