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|
* Fix perl interpreter paths.
* Support parallel build of binaries.
* Enhance verbosity in csh scripts for bug hunting.
* Add blast processors argument SIFT_for_submitting_fasta_seq.csh .
* Trailing whitespace removed from lines.
Index: sift/bin/perlscripts/get_BLINK_seq.pl
===================================================================
--- sift.orig/bin/perlscripts/get_BLINK_seq.pl
+++ sift/bin/perlscripts/get_BLINK_seq.pl
@@ -1,4 +1,4 @@
-#!/usr/local/bin/perl
+#!/usr/bin/perl
#use strict;
use LWP::Simple;
use LWP::UserAgent;
Index: sift/bin/seqs_chosen_via_median_info.csh
===================================================================
--- sift.orig/bin/seqs_chosen_via_median_info.csh
+++ sift/bin/seqs_chosen_via_median_info.csh
@@ -1,7 +1,8 @@
-#!/bin/csh
+#!/bin/csh -e
# seqs_chosen_via_median_info.csh
# Arg1 = protein sequence in fasta format
# Arg2 = blastpgp database
+# Arg3 = blastpgp processors (-a)
# This program is licensed to you under the Fred
# Hutchinos Cancer Research Center (FHCRC)
Index: sift/bin/SIFT_for_submitting_NCBI_gi_id.csh
===================================================================
--- sift.orig/bin/SIFT_for_submitting_NCBI_gi_id.csh
+++ sift/bin/SIFT_for_submitting_NCBI_gi_id.csh
@@ -1,4 +1,4 @@
-#!/bin/csh
+#!/bin/csh -e
# SIFT.csh
# This program is licensed to you under the Fred
# Hutchinos Cancer Research Center (FHCRC)
Index: sift/src/Alignment.c
===================================================================
--- sift.orig/src/Alignment.c
+++ sift/src/Alignment.c
@@ -17,7 +17,7 @@ query sequence is moved to be the first
#define _ALIGNMENT_C_
#include "PN_convert.c"
-#define MAXSEQ 400
+#define MAXSEQ 20000
#include "Alignment.h"
@@ -478,6 +478,7 @@ int flat_master_slave (FILE* fp, Sequenc
fprintf(errorfp, "ERROR! Why haven't %s and %s been freed?\n", prev_name,
prev_residues);
fprintf (errorfp, "Current %s %s\n", name, residues);
+ fprintf (stderr, "Current %s %s\n", name, residues);
exit (-1);
}
} /* end of if (line[0] != ' ') */
@@ -752,7 +753,8 @@ read_psiblast_header_until_first (FILE*
}
if (feof (fp)) {
fclose (fp);
- fprintf (errorfp, "ERROR! PSI-BLAST found no hits. Program terminating.\n");
+ fprintf (errorfp, "ERROR! PSI-BLAST found no hits. Program terminating.\n");
+ fprintf (stderr, "%s:%d ERROR! PSI-BLAST found no hits. Program terminating.\n", __FILE__, __LINE__ );
exit (-1);
}
@@ -792,7 +794,8 @@ read_psiblast_header_until_first_no_erro
fclose (fp);
if (return_error) {
fprintf (errorfp, "ERROR! PSI-BLAST found no hits. Program terminating.\n");
- exit (-1);
+ fprintf (stderr, "%s:%d ERROR! PSI-BLAST found no hits. Program terminating.\n", __FILE__, __LINE__ );
+ exit (-1);
} else {
return (-1);
}
@@ -827,6 +830,7 @@ printf ("finished reading psiblast file\
if (feof (fp)) {
fclose (fp);
fprintf (errorfp, "ERROR! PSI-BLAST found no hits. Program terminating.\n");
+ fprintf (stderr, "%s:%d ERROR! PSI-BLAST found no hits. Program terminating.\n", __FILE__, __LINE__ );
exit (-1);
}
sscanf (line, "Results from round %d", &iteration);
@@ -1213,6 +1217,7 @@ get_index_from_seqs (char name[], Sequen
}
}
fprintf (errorfp, "EXITING -- couldn't find %s in get_index_from_seqs\n", name);
+ fprintf (stderr, "EXITING -- couldn't find %s in get_index_from_seqs\n", name);
exit (-1);
}
@@ -1352,8 +1357,9 @@ psiblast_pairwise (FILE* fp, Sequence *
sscanf (strptr, "Expect = %lf", &evalue);
} else {
fprintf (errorfp, "Unable to read e-value, parsing incorrect");
- exit (-1);
- }
+ fprintf (stderr, "Unable to read e-value, parsing incorrect");
+ exit (-1);
+ }
/* printf ("evalue is %lf\n", evalue); */
/* end get evalue */
@@ -1439,6 +1445,7 @@ nonoverlapping (Sequence* seq1, Sequence
assert (seq1->length == seq2->length);
if (strcmp (seq1->name, seq2->name ) != 0) {
fprintf (errorfp, "seeing whether %s and %s overlap, should be same name\n", seq1->name, seq2->name);
+ fprintf (stderr, "seeing whether %s and %s overlap, should be same name\n", seq1->name, seq2->name);
exit (-1);
}
for (i = 0; i < seq1->length; i++) {
@@ -1543,7 +1550,7 @@ read_4lines_of_pairwise (FILE* fp, Seque
}
if (strstr (line, "Query") == NULL) {
- printf ("%s line should have Query:\n", line);
+ fprintf (stderr, "%s line should have Query:\n", line);
exit (-1);
}
strptr = strtok (line, " \t\r\n"); /* this should be Query */
@@ -2052,10 +2059,10 @@ printf ("entered if statment\n");
}
- printf ("Clumped %d sequences into %d clusters\n", nseq, i2);
+ printf("Clumped %d sequences into %d clusters\n", nseq, i2);
/* keep this print because get # of clustersin awk statement */
free(pairs);
-printf ("exiting clump\n");
+fprintf (stderr, "%s:%d exiting clump\n", __FILE__, __LINE__);
return no_of_clumps;
} /* end of cluster */
Index: sift/src/blocklist.c
===================================================================
--- sift.orig/src/blocklist.c
+++ sift/src/blocklist.c
@@ -9,7 +9,7 @@
#include <string.h>
#include "blocklist.h"
-#define MAXSEQ 400
+#define MAXSEQ 20000
/*======================================================================
routines for a list of blocks
Index: sift/src/choose_seqs_via_psiblastseedmedian.c
===================================================================
--- sift.orig/src/choose_seqs_via_psiblastseedmedian.c
+++ sift/src/choose_seqs_via_psiblastseedmedian.c
@@ -1,6 +1,6 @@
/* (C) Copyright 2000, Fred Hutchinson Cancer Research Center */
/* Use, modification or distribution of these programs is subject to */
-/* the terms of the non-commercial licensing agreement in license.h. */
+/* the terms of the non-commercial licensing agreement in license.h. */
/* choose_seqs_via_psiblast.c */
/* 02-14-01 use median threshold
05-18-01, changed to add PSIBLAST_TURN sequences at once, if threshold has not
@@ -8,7 +8,7 @@
recalculate median threshold for the 1 .. PSIBLAST_TURN sequences
that have been added.
Should reduce time for calculation of median threshold O (length * seq)
- by PSIBLAST_TURN x fold
+ by PSIBLAST_TURN x fold
*/
#define EXTERN
#include "blocksprogs.h"
@@ -20,7 +20,7 @@
#include "Matrix_Info.c"
#include "Protdist.c"
#include "stringhash.c"
-#include "Psiblast.c"
+#include "Psiblast.c"
#include "PN_blocks.c"
#include "Clumping.c"
@@ -29,9 +29,9 @@
void getargs (int argc, char* argv[],
char query_seq_file[LARGE_BUFF_LENGTH],
- FILE** seqfp,
+ FILE** seqfp,
FILE** outfp,
- double* clumping_threshold,
+ double* clumping_threshold,
char pid[SMALL_BUFF_LENGTH],
double* median_threshold);
@@ -53,10 +53,10 @@ main (int argc, char* argv[])
FILE* outfp; FILE* temp_chk_fp;
FILE* seqfp;
int nseqs, db_type, seq_type;
- int i, k, index, nseqs_written; double dtemp;
+ int i, k, index = 0, nseqs_written; double dtemp;
double clumping_threshold;
double info_median;
- Block* workingblock;
+ Block* workingblock;
HashTable seqnamehash;
char seqname[KEY_WIDTH];
char pid[SMALL_BUFF_LENGTH];
@@ -226,15 +226,15 @@ error file */
/* print_block_ids (workingblock, outfp, TRUE); */
/* should free memeory, clean up later */
/* fclose (outfp); fclose (errorfp); fclose (logfp);
- exit (0);*/
+ exit (0);*/
/* exit 0 else will generate an error in shell that calls this program*/
}
/* now of the last PSIBLAST_TURN sequences added, find out which one gives
- approaches the right median */
+ approaches the right median */
num_seqs_removed = 0;
while (median < median_threshold) {
workingblock->num_sequences--;
- median = calculate_median_information_of_block (workingblock,
+ median = calculate_median_information_of_block (workingblock,
FALSE, FALSE);
num_seqs_removed++;
}
@@ -243,30 +243,30 @@ error file */
fprintf (logfp, "********FINAL BLOCK ****** ");
fprintf (logfp, "last block : median %.3f with %d sequences\n", median,
- workingblock->num_sequences);
-/* output_block_s (workingblock, outfp, FLOAT_OUTPUT); */
+ workingblock->num_sequences);
+/* output_block_s (workingblock, outfp, FLOAT_OUTPUT); */
-/* print_block_sequences (workingblock, outfp); */
- print_block_ids (workingblock, outfp, TRUE);
+/* print_block_sequences (workingblock, outfp); */
+ print_block_ids (workingblock, outfp, TRUE);
- workingblock->num_sequences+= num_seqs_removed;
+ workingblock->num_sequences+= num_seqs_removed;
/* increase it back to deallocate
- memory properly */
+ memory properly */
free_seqs (seqs, nseqs);
free_block (workingblock);
DestroyTable (seqnamehash);
fprintf (logfp, "SUCCESSFUL\n");
- fclose (outfp);
+ fclose (outfp);
fclose (errorfp);
- fclose (logfp);
+ fclose (logfp);
rm_file (errorfilename);
exit (0);
} /* end of main */
/* return the number of sequences written */
int
-write_seqs_not_in_hash (char query_database_file[LARGE_BUFF_LENGTH],
+write_seqs_not_in_hash (char query_database_file[LARGE_BUFF_LENGTH],
Sequence* seqs[MAXSEQ], int nseqs,
HashTable hash)
{
@@ -277,7 +277,7 @@ write_seqs_not_in_hash (char query_datab
nseqs_written = 0;
if ( (outfp = fopen (query_database_file, "w")) == NULL) {
- fprintf (errorfp, "couldn't write to %s \n",
+ fprintf (errorfp, "couldn't write to %s \n",
query_database_file);
exit (-1);
}
@@ -291,15 +291,15 @@ write_seqs_not_in_hash (char query_datab
fclose (outfp);
return nseqs_written;
-
+
} /* end write_seqs_not_in_block */
-
+
void
-getargs (int argc, char* argv[],
+getargs (int argc, char* argv[],
char query_seq_file[LARGE_BUFF_LENGTH],
- FILE** seqfp,
- FILE** outfp,
- double* clumping_threshold,
+ FILE** seqfp,
+ FILE** outfp,
+ double* clumping_threshold,
char pid[SMALL_BUFF_LENGTH],
double* median_threshold)
{
@@ -359,7 +359,7 @@ getargs (int argc, char* argv[],
}
if (argc > 4) *clumping_threshold = atof (argv[4]);
- else
+ else
{
printf ("Enter clumping threshold\n");
scanf ("%lf\n", clumping_threshold);
@@ -381,10 +381,10 @@ getargs (int argc, char* argv[],
}
-} /* end of getargs */
+} /* end of getargs */
void
-write_seq_to_file (char filename[LARGE_BUFF_LENGTH], Sequence* seq)
+write_seq_to_file (char filename[LARGE_BUFF_LENGTH], Sequence* seq)
{
FILE* fp;
Index: sift/src/clump_output_alignedseq.c
===================================================================
--- sift.orig/src/clump_output_alignedseq.c
+++ sift/src/clump_output_alignedseq.c
@@ -25,7 +25,7 @@ option 1 -- print out sequences that hav
#include "Clumping.c"
#define MINSEQ 2
-#define MAXSEQ 400
+#define MAXSEQ 20000
#define INDEX(n, col, row) (col*n - (col*(col+3))/2 - 1 + row)
#define MIN_CLUSTERS 3
Index: sift/src/info_on_seqs.c
===================================================================
--- sift.orig/src/info_on_seqs.c
+++ sift/src/info_on_seqs.c
@@ -11,7 +11,7 @@
#include "Psiblast.c"
/* #include "Information.c */
-#define MAXSEQ 400 /* Maximum number of sequences */
+#define MAXSEQ 20000 /* Maximum number of sequences */
#define LINE_LEN 800
#define FALSE 0
#define TRUE 1
@@ -200,10 +200,10 @@ output_predictions (AAnode* polymorph_da
int substitution, original_aa;
int substitution_exists;
int pos;
- double median;
+ double median = 0;
AAnode current;
- Block* block_with_seqs_at_pos;
- double* info_array;
+ Block* block_with_seqs_at_pos = NULL;
+ double* info_array = NULL;
int block_constructed;
substitution_exists = FALSE;
@@ -339,7 +339,7 @@ comments_on_info(Block* oldblock, int po
fprintf (outfp, "%d\n", residues_stored[pos]);
*/
/* the array will be sorted in call for median_of_array*/
-printf ("looking for median\n");
+fprintf( stderr, "looking for median\n");
median = median_of_array (info_array, prot_length);
printf ("found mediant %.2f\n", median);
fprintf (outfp, "%.3f\t%d\t%d\n",
@@ -354,7 +354,7 @@ printf ("looking for median\n");
assert (oldblock->sequences[0].sequence != NULL);
assert (oldblock->sequences != NULL);
assert (oldblock != NULL);
-printf ("finished comments oninfo\n");
+fprintf( stderr, "finished comments oninfo\n");
}
double
Index: sift/src/Makefile
===================================================================
--- /dev/null
+++ sift/src/Makefile
@@ -0,0 +1,45 @@
+include-prefix := $(prefix)
+lib-prefix := $(prefix)
+
+BIN := choose_seqs_via_psiblastseedmedian \
+ clump_output_alignedseq \
+ consensus_to_seq \
+ info_on_seqs \
+ psiblast_res_to_fasta_dbpairwise \
+ seqs_from_psiblast_res
+
+CC := gcc
+CFLAGS := -I$(include-prefix)/include/blimps -O2 -D__MAKE_PREFIX__=\"$(prefix)\" $(CFLAGS)
+LDFLAGS := -L$(lib-prefix)/lib -lblimps $(LDFLAGS)
+
+all: bin
+
+bin: $(BIN)
+
+clean:
+ rm -f *.o $(BIN)
+
+distclean: clean
+ rm -f deps.mk
+
+install:
+ mkdir -p $(DESTDIR)$(prefix)/lib/sift/bin && \
+ cp -a \
+ choose_seqs_via_psiblastseedmedian \
+ clump_output_alignedseq \
+ consensus_to_seq \
+ info_on_seqs \
+ psiblast_res_to_fasta_dbpairwise \
+ seqs_from_psiblast_res \
+ $(DESTDIR)$(prefix)/lib/sift/bin/
+
+help:
+
+.PHONY: all bin clean distclean help install
+
+deps.mk:
+ $(CC) -MM $(CFLAGS) $(addsuffix .c,$(BIN)) > $@
+
+include deps.mk
+
+# vim:ai:
Index: sift/src/Matrix_Info.c
===================================================================
--- sift.orig/src/Matrix_Info.c
+++ sift/src/Matrix_Info.c
@@ -384,7 +384,7 @@ void output_Matrix_Info (Matrix_Info* in
int pos_observed_tolerant, pos_error_tn, pos_notobserved_intolerant,
pos_error_fp, pos_total;
char c; int l;
- int print_correct, print_incorrect, print_X, print_type;
+ int print_correct, print_incorrect, print_X, print_type = 0;
print_correct = 1; print_incorrect = 2; print_X =3;
error_fp=0; error_tn = 0, total=0;
@@ -520,7 +520,7 @@ void output_Matrix_Info (Matrix_Info* in
pos_error_tn++;
error_tn++;
print_type = print_incorrect;
- } else {printf ("something is wrong\n");}
+ } else {fprintf( stderr, "%s:%d something is wrong\n", __FILE__, __LINE__ );}
break;
case 2: /* +- phenotype is - */
if ( matrix->weights[aa_atob[(int)c]][l] > 0.0) {
@@ -531,7 +531,7 @@ void output_Matrix_Info (Matrix_Info* in
pos_notobserved_intolerant++;
notobserved_intolerant++;
print_type = print_correct;
- }else {printf ("what?\n"); }
+ }else {fprintf( stderr, "%s:%d what?\n", __FILE__, __LINE__ ); }
break;
default:
fprintf(errorfp, "severity option error %d\n", severity_option);
@@ -612,7 +612,7 @@ void output_Matrix_Info_float (Matrix_In
int pos_observed_tolerant, pos_error_tn, pos_notobserved_intolerant,
pos_error_fp, pos_total;
char c; int l;
- int print_correct, print_incorrect, print_X, print_type;
+ int print_correct, print_incorrect, print_X, print_type = 0;
print_correct = 1; print_incorrect = 2; print_X =3;
error_fp=0; error_tn = 0, total=0;
@@ -735,7 +735,7 @@ void output_Matrix_Info_float (Matrix_In
pos_error_tn++;
error_tn++;
print_type = print_incorrect;
- } else {printf ("something is wrong\n");}
+ } else {fprintf( stderr, "%s:%d something is wrong\n", __FILE__, __LINE__ );}
break;
case 2: /* +- phenotype is - */
if ( matrix->weights[aa_atob[(int) c]][l] > 0.01) {
@@ -847,10 +847,10 @@ void read_matrix_20_aa_body(mfp, matrix)
*/
len = 0;
-printf ("matrix width %d\n", matrix->width);
+fprintf( stderr, "matrix width %d\n", matrix->width);
/* skip the letters */
fgets(Buffer, LARGE_BUFF_LENGTH, mfp);
-printf ("skiipping letters %s\n", Buffer);
+fprintf( stderr, "skipping letters %s\n", Buffer);
/* read in the numbers */
while (fgets(Buffer, LARGE_BUFF_LENGTH, mfp) &&
!blank_line(Buffer) &&
@@ -923,7 +923,7 @@ int
min_aa_in_column (Matrix * matrix, int pos)
{
double min;
- int min_aa, aa;
+ int min_aa = 0, aa;
min = 1000;
for (aa = 0; aa < AAS; aa++) {
@@ -1038,7 +1038,7 @@ void output_Matrix_Info_float_uncertaint
int pos_observed_tolerant, pos_error_tn, pos_notobserved_intolerant,
pos_error_fp, pos_total;
char c; int l;
- int print_correct, print_incorrect, print_X, print_type;
+ int print_correct, print_incorrect, print_X, print_type = 0;
int uncertain_aa, uncertain_tolerant, uncertain_intolerant;
int pos_uncertain_aa, pos_uncertain_tolerant, pos_uncertain_intolerant;
int total_correct, total_counted;
Index: sift/src/PN_blocks.c
===================================================================
--- sift.orig/src/PN_blocks.c
+++ sift/src/PN_blocks.c
@@ -668,7 +668,7 @@ remove_seq0_Xes_from_block (Block* block
Block* newblock;
Residue* residue_pointer;
int i, pos;
- int non_X_length, newblockpos;
+ int non_X_length, newblockpos = 0;
non_X_length = 0;
for (i=0; i < block->width; i++) {
Index: sift/src/PN_convert.c
===================================================================
--- sift.orig/src/PN_convert.c
+++ sift/src/PN_convert.c
@@ -1,6 +1,6 @@
/* (C) Copyright 2000, Fred Hutchinson Cancer Research Center */
/* Use, modification or distribution of these programs is subject to */
-/* the terms of the non-commercial licensing agreement in license.h. */
+/* the terms of the non-commercial licensing agreement in license.h. */
/* convert.c: functions for different methods of converting a block into a */
/* matrix */
@@ -8,8 +8,8 @@
/* Change log information is at the end of the file. */
/* PN_convert.c copied from convert.c to allow for large block widths */
-/*07-13-00 changed in counts() so that if an X is not observed, counts is NOT
-evenly distributed throughout. For gaps, counts is evenly distributed
+/*07-13-00 changed in counts() so that if an X is not observed, counts is NOT
+evenly distributed throughout. For gaps, counts is evenly distributed
throughout.
*/
/* system headers not in global.h */
@@ -18,6 +18,9 @@ throughout.
#include <assert.h>
#include <math.h>
+#include <errno.h>
+#include <string.h>
+#include "sift_blimps.h"
#include "PN_convert.h"
#include "queue.c"
#include "SortList.c"
@@ -45,7 +48,7 @@ struct float_qij *Qij;
void pb_weights(/*block*/);
/*
- * Matrix construction methods. Build matricies from blocks and
+ * Matrix construction methods. Build matricies from blocks and
* sequence weights.
*/
@@ -131,7 +134,7 @@ Matrix *PN_block_to_matrix(block, conver
break;
case 22: /* instead of adding RTot * diffaas*/
/* as in option 20, add RTot * (diffass - 1), thus not adding*/
- /* any pseudocounts to completely conserved columns */
+ /* any pseudocounts to completely conserved columns */
/* qij's as pseudocounts */
PN_altschul_data_dependent_conversion_method (block, matrix, 22);
break;
@@ -139,13 +142,13 @@ Matrix *PN_block_to_matrix(block, conver
/* exp. pseudocounts*/
PN_altschul_data_dependent_conversion_method (block, matrix, 23);
break;
- case 24:
+ case 24:
PN_altschul_data_dependent_conversion_method (block, matrix, 24);
break;
case 25:
PN_altschul_data_dependent_conversion_method (block, matrix, 25);
break;
- case 26:
+ case 26:
PN_altschul_data_dependent_conversion_method (block, matrix, 26);
break;
case 27:
@@ -170,7 +173,7 @@ Matrix *PN_block_to_matrix(block, conver
qij_matrix_profile (block, matrix, Qij);
break;
default: /* the default case */
- sprintf(ErrorBuffer,
+ sprintf(ErrorBuffer,
"Invalid block to matrix conversion method specified, %d.",
conversion_method);
ErrorReport(WARNING_ERR_LVL);
@@ -211,10 +214,10 @@ Matrix *PN_block_to_matrix_RTot_par(bloc
ErrorReport(WARNING_ERR_LVL);
sprintf(ErrorBuffer, /* ^^^^----------------vvvvvvvvvvvvvvvvvvv */ "Using the default conversion method of Altschul's data-dependent method.\n");
-
+
ErrorReport(WARNING_ERR_LVL);
altschul_data_dependent_conversion_method(block, matrix, 0);
- }
+ }
/* return the matrix */
return matrix;
@@ -239,11 +242,11 @@ static struct working *make_col()
{
struct working *col;
int aa;
-
+
CheckMem(
col = (struct working *) malloc(sizeof(struct working))
);
-
+
col->totcnt = col->totreg = 0.0;
for (aa=0; aa < AASALL; aa++) {
col->cnt[aa] = col->reg[aa] = 0.0;
@@ -260,7 +263,7 @@ struct work_pssm *PN_make_pssm(int lengt
struct work_pssm *pssm;
int pos, aa;
double* double_pointer;
-
+
CheckMem(
pssm = (struct work_pssm *) malloc(sizeof(struct work_pssm))
);
@@ -268,7 +271,7 @@ struct work_pssm *PN_make_pssm(int lengt
double_pointer = (double*) calloc (length * AASALL, sizeof (double));
pssm->value = (double **) calloc (length, sizeof (double*));
pssm->sum = (double *) calloc (length, sizeof (double));
-
+
for (pos = 0; pos < length; pos++) {
pssm->value[pos] = &(double_pointer[pos * AASALL]);
}
@@ -304,7 +307,7 @@ void counts_no_gaps (Block* block, struc
}
} /* end of for */
} /* end of subroutine */
-
+
/*======================================================================*/
static void counts(block, col, pos)
Block *block;
@@ -314,7 +317,7 @@ static void counts(block, col, pos)
int seq, aa, aa1;
col->totcnt = col->totraw = col->totreg = 0.0;
- for (aa = 0; aa < AASALL; aa++) {
+ for (aa = 0; aa < AASALL; aa++) {
col->cnt[aa] = col->raw[aa] = col->reg[aa] = 0.0;
}
@@ -356,7 +359,7 @@ static int count_residues(col)
struct working *col;
{
int aa, nr;
-
+
nr = 0;
for (aa = 1; aa < AAS; aa++) {
if (col->cnt[aa] > 0.0) nr++;
@@ -373,9 +376,9 @@ static void pseudo_alts(col, qij, beta)
double beta;
{
int aa, row;
-
+
col->totreg = 0.0;
-
+
/*---------- get the pseudo counts -------------------------------*/
for (aa=1; aa < AAS; aa++) {
col->reg[aa] = 0.0;
@@ -393,7 +396,7 @@ static void pseudo_alts(col, qij, beta)
int
find_min_aa_in_pssm (struct working* col, struct work_pssm* pssm, const int pos)
{
- int aa, min_aa;
+ int aa, min_aa = 0;
double min_value;
min_value = 1000;
@@ -420,7 +423,7 @@ void range_on_pssm (struct working* col,
min_aa = find_min_aa_in_pssm(col, pssm, pos);
min = pssm->value[pos][min_aa] * threshold;
for (aa = 0; aa < AAS; aa++) {
- pssm->value[pos][aa] -= min;
+ pssm->value[pos][aa] -= min;
}
@@ -436,14 +439,14 @@ scoring_matrix_profile (Block* block, Ma
FILE* matrixfp;
char matrix_file[LARGE_BUFF_LENGTH];
int pos, original_aa, aa;
- char* blimps_dir;
+ const char* blimps_dir;
/* read matrix */
- blimps_dir = getenv ("BLIMPS_DIR");
+ blimps_dir = getblimpsdir();
sprintf (matrix_file, "%s/docs/blosum62.bla.new", blimps_dir);
-/* strcpy (matrix_file, "/tuna/blocks_5.0/blosum/blosum62.bla.new");*/
-
+/* strcpy (matrix_file, "/tuna/blocks_5.0/blosum/blosum62.bla.new");*/
+
if ( (matrixfp = fopen (matrix_file, "r")) == NULL) {
fprintf (errorfp, "can't read the matrix %s\n", matrix_file);
exit (-1);
@@ -502,17 +505,17 @@ static void compute_BZX(frequency, matri
/*
* find the partitions of D, N, E, and Q for B and Z
*/
- part_D = frequency[aa_atob['D']] /
+ part_D = frequency[aa_atob['D']] /
( frequency[aa_atob['D']] + frequency[aa_atob['N']] );
- part_N = frequency[aa_atob['N']] /
+ part_N = frequency[aa_atob['N']] /
( frequency[aa_atob['D']] + frequency[aa_atob['N']] );
- part_E = frequency[aa_atob['E']] /
+ part_E = frequency[aa_atob['E']] /
( frequency[aa_atob['E']] + frequency[aa_atob['Q']] );
- part_Q = frequency[aa_atob['Q']] /
+ part_Q = frequency[aa_atob['Q']] /
( frequency[aa_atob['E']] + frequency[aa_atob['Q']] );
/* fill in the matrix for B, Z, X, gap, stop and non */
- matrix->weights[aa_atob['B']][col] =
+ matrix->weights[aa_atob['B']][col] =
(part_D * matrix->weights[aa_atob['D']][col] +
part_N * matrix->weights[aa_atob['N']][col]);
matrix->weights[aa_atob['Z']][col] =
@@ -538,7 +541,7 @@ static void compute_BZX(frequency, matri
/*=========================================================================
Adds negative minval to give all positive matrix,
- then multiplies by 99/maxval to give scores ranging from 0 to 99
+ then multiplies by 99/maxval to give scores ranging from 0 to 99
NOTE: Not 0 to 100 because "output_matrix" routine might not leave
enough space.
===========================================================================*/
@@ -558,7 +561,7 @@ static void positive_matrix(freqs, pssm,
if (pssm->value[pos][aa] > maxval) maxval = pssm->value[pos][aa];
}
}
-
+
if (minval < 0.0) {
factor = 99.0 / (maxval - minval);
}
@@ -587,7 +590,7 @@ initialize_cutoff_freqs (double* newfreq
{
int aa;
-/* old version. changed July 2, 2001 to make it linux compatible
+/* old version. changed July 2, 2001 to make it linux compatible
assert (oldfreqs[MATRIX_AA_WIDTH] != NULL);
assert (newfreqs[MATRIX_AA_WIDTH] != NULL);
*/
@@ -602,7 +605,7 @@ initialize_cutoff_freqs (double* newfreq
/* pseudocounts from Altschul's 1997 NAR gapped blast and PSI-BLAST paper */
-void
+void
psiblast_alts (Block* block, Matrix* matrix, double* freqs, struct float_qij* qij)
{
double beta;
@@ -652,14 +655,14 @@ psiblast_alts (Block* block, Matrix* mat
free (pssm->value); free(pssm->sum);
free(pssm);
-}
+}
-int
+int
find_max_aa_in_col (struct working* col)
{
- int aa, max_aa;
+ int aa, max_aa = 0;
double max = 0.0;
-
+
for (aa = 1; aa < AAS; aa++) {
if (col->cnt[aa] > max) {
max = col->cnt[aa];
@@ -673,7 +676,7 @@ find_max_aa_in_col (struct working* col)
int
find_max_aa_in_pssm (struct work_pssm* pssm , int pos)
{
- int aa, max_aa;
+ int aa, max_aa = 0;
double max;
max = 0.0;
@@ -685,7 +688,7 @@ find_max_aa_in_pssm (struct work_pssm* p
}
return max_aa;
}
-
+
/*==========================================================================
Uses Altschul's method of getting pseudo-counts with a qij matrix,
===========================================================================*/
@@ -705,12 +708,12 @@ static void PN_make_alts(block, matrix,
int original_aa;
struct dirichlet* diric;
int min_aa, max_aa;
- double min_freq, no_of_gaps;
+ double min_freq = 0, no_of_gaps;
double cutoff_freq[MATRIX_AA_WIDTH];
int rank_matrix[AAS][AAS];
double number_of_observed_aas;
int diri_pseudo;
- char* blimps_dir;
+ const char* blimps_dir;
char diri_file[LARGE_BUFF_LENGTH];
if (scale == 30) {
@@ -723,15 +726,15 @@ static void PN_make_alts(block, matrix,
col = make_col();
pssm = PN_make_pssm(block->width);
- blimps_dir = getenv ("BLIMPS_DIR");
- printf ("blimps dir is %s\n", blimps_dir);
- sprintf (diri_file , "%s/docs/default.diri", blimps_dir);
- printf ("diri file is %s\n", diri_file);
+ blimps_dir = getblimpsdir();
+ fprintf( stderr, "blimps dir is %s\n", blimps_dir);
+ sprintf (diri_file , "%s/docs/default.diri", blimps_dir);
+ fprintf( stderr, "diri file is %s\n", diri_file);
/* diric = load_diri_file ("/howard2/pauline/src/merge-opt.13compnew"); */
diric = load_diri_file (diri_file);
construct_rank_matrix ( rank_matrix);
-printf ("diri file loaded\n");
+fprintf( stderr, "diri file loaded\n");
/*-------------- Do one position at a time -------------------*/
for (pos = 0; pos < block->width; pos++)
{
@@ -745,8 +748,8 @@ printf ("diri file loaded\n");
if (itemp ==1 ) {epsilon = 0; }
else {
original_aa = block->residues[0][pos];
- dtemp = similarity_dependent_scale_0 ( col, rank_matrix, original_aa);
- epsilon = exp (dtemp);
+ dtemp = similarity_dependent_scale_0 ( col, rank_matrix, original_aa);
+ epsilon = exp (dtemp);
}
} else if (scale == 20) {
@@ -762,7 +765,7 @@ printf ("diri file loaded\n");
/*---------- get the pseudo counts -------------------------------*/
if (scale == 27 || scale == 29 || scale == 30 || scale == 26) {
diri_pseudo = TRUE;
- pseudo_diric (col, diric, epsilon );
+ pseudo_diric (col, diric, epsilon );
} else {
pseudo_alts(col, qij, epsilon);
}
@@ -781,8 +784,8 @@ printf ("diri file loaded\n");
/* Count+pseudo proportions; returned if scale == 20 */
if (scale <= 20 || scale == 22 || scale == 25 || scale == 23
- || scale == 26)
-
+ || scale == 26)
+
{
pssm->value[pos][aa] = col->cnt[aa] + col->reg[aa];
if ( (col->totcnt + col->totreg) > 0.0)
@@ -839,7 +842,7 @@ printf ("diri file loaded\n");
/* by subtracting the min. value for all positions ----- */
if (!scale) positive_matrix(freqs, pssm, matrix);
-printf ("left make _alts\n");
+fprintf( stderr, "left make _alts\n");
free (diric);
free(col);
free_struct_work_pssm (pssm );
@@ -852,7 +855,7 @@ printf ("left make _alts\n");
option: diri_pseudocounts
TRUE: use 13-component Dirichlet
FALSE use BLOSUM62 qij's
-option: gap: TRUE -allow everything
+option: gap: TRUE -allow everything
FALSE - just look at 20 amino acids
option: exp (m)
m=0 # of amino acids at pos (default)
@@ -868,9 +871,9 @@ SIFT_prediction (Block* block, int diri_
Matrix* pssm;
pssm = copy_block_info_to_matrix (block);
-
+
if (Qij == NULL) {
- printf ("qij matrix missng\n");
+ fprintf( stderr, "qij matrix missing\n");
exit (-1);
}
normalize (block);
@@ -912,13 +915,13 @@ void calculate_counts (Block* block)
for (aa = 1; aa < AAS; aa++) {
printf ("pos %d aa %c counts %.2f weight %.2f\n",
pos, aa_btoa[aa], col->cnt[aa], col->totcnt);
- }
+ }
}
}
-static void SIFT_alts(Block* block, Matrix* matrix, double* freqs,
- struct float_qij* qij,
- int diri_pseudocounts, int gap_option,
+static void SIFT_alts(Block* block, Matrix* matrix, double* freqs,
+ struct float_qij* qij,
+ int diri_pseudocounts, int gap_option,
int exp_option, int subtract_threshold)
{
double dtemp, dtemp2, epsilon;
@@ -933,7 +936,7 @@ static void SIFT_alts(Block* block, Matr
int div_by_max;
int rank_matrix[AAS][AAS];
FILE* rfp;
- char* blimps_dir;
+ const char* blimps_dir;
char diri_file[LARGE_BUFF_LENGTH];
div_by_max = TRUE;
@@ -941,25 +944,25 @@ static void SIFT_alts(Block* block, Matr
col = make_col();
pssm = PN_make_pssm(block->width);
- blimps_dir = getenv ("BLIMPS_DIR");
+ blimps_dir = getblimpsdir();
sprintf (diri_file , "%s/docs/default.diri", blimps_dir);
diric = load_diri_file (diri_file);
if (exp_option == 1) {
-
- construct_rank_matrix ( rank_matrix);
+
+ construct_rank_matrix ( rank_matrix);
}
/*-------------- Do one position at a time -------------------*/
- for (pos = 0; pos < block->width; pos++)
+ for (pos = 0; pos < block->width; pos++)
{
/*-------- count the number of each aa in this position ------------*/
if (gap_option) {
counts (block,col, pos);
} else {
- counts_no_gaps(block, col, pos);
- }
+ counts_no_gaps(block, col, pos);
+ }
/*-------- determine total number of pseudo-counts in column ------*/
epsilon = 0;
@@ -969,24 +972,24 @@ static void SIFT_alts(Block* block, Matr
if (exp_option == 1) {
/*printf ("pos %d : ", pos); */
dtemp = similarity_dependent_scale_0(col, rank_matrix, original_aa);
- if (itemp == 1) {
- epsilon = 0;
- } else {
+ if (itemp == 1) {
+ epsilon = 0;
+ } else {
epsilon = exp (dtemp);
}
- } else {
+ } else {
if (itemp == 1) { epsilon = 0; }
else if (itemp > 7) { epsilon = 1000; }
else { epsilon = exp( (double) itemp) ; }
-
- }
-
+
+ }
+
/*---------- get the pseudo counts -------------------------------*/
if (diri_pseudocounts) {
- pseudo_diric (col, diric, epsilon );
+ pseudo_diric (col, diric, epsilon );
} else {
pseudo_alts(col, qij, epsilon);
- }
+ }
/*--------- Fill in the matrix entries --------------------*/
pssm->sum[pos] = 0.0;
@@ -1007,11 +1010,11 @@ static void SIFT_alts(Block* block, Matr
for (aa = 1; aa < AAS; aa++) {
pssm->value[pos][aa] /= min_freq;
}
- }
+ }
if (subtract_threshold) {
for (aa = 1; aa < AAS; aa++) {
- pssm->value[pos][aa] -= TOLERANCE_PROB_THRESHOLD;
+ pssm->value[pos][aa] -= TOLERANCE_PROB_THRESHOLD;
}
}
@@ -1027,7 +1030,7 @@ static void SIFT_alts(Block* block, Matr
if ( (matrix->weights[original_aa][pos] < TOLERANCE_PROB_THRESHOLD
&& (!subtract_threshold))
||
- (matrix->weights[original_aa][pos] < 0.0 && subtract_threshold)
+ (matrix->weights[original_aa][pos] < 0.0 && subtract_threshold)
) {
printf ("WARNING!!! Amino acid %c at pos %d in your original sequence had score %.3f and was not allowed by the prediction.<BR>\n", aa_btoa[original_aa], pos + 1, matrix->weights[original_aa][pos]);
}
@@ -1060,7 +1063,7 @@ void SIFT_alts_test(Block* block, Matrix
int div_by_max;
int rank_matrix[AAS][AAS];
FILE* rfp;
- char* blimps_dir;
+ const char* blimps_dir;
char diri_file[LARGE_BUFF_LENGTH];
char matrix_file[LARGE_BUFF_LENGTH];
@@ -1070,7 +1073,7 @@ void SIFT_alts_test(Block* block, Matrix
col = make_col();
pssm = PN_make_pssm(block->width);
diri_pseudocounts = TRUE;
- blimps_dir = getenv ("BLIMPS_DIR");
+ blimps_dir = getblimpsdir();
sprintf (diri_file , "%s/docs/default.diri", blimps_dir);
@@ -1080,8 +1083,8 @@ void SIFT_alts_test(Block* block, Matrix
construct_rank_matrix ( rank_matrix);
}
- sprintf (matrix_file, "%s/docs/default.qij");
- init_frq_qij_for_matrix (matrix_file);
+ sprintf (matrix_file, "%s/docs/default.qij", blimps_dir );
+ init_frq_qij_for_matrix (matrix_file);
for (pos = 0; pos < block->width; pos++)
{
@@ -1200,7 +1203,7 @@ gap_pseudocounts ( struct working* col,
}
-void
+void
ratio_mutated_to_normal (struct working* col, int standard_aa)
{
int aa;
@@ -1218,7 +1221,7 @@ assign_gap_positive_scores (Matrix* matr
{
int gaps;
int seq;
-
+
assert (matrix->block != NULL);
/* printf ("entering gap_positive scores\n"); */
gaps = 0;
@@ -1230,7 +1233,7 @@ assign_gap_positive_scores (Matrix* matr
if (gaps == 0) { /* printf ("no gaps\n"); */return; }
else { /* printf ("gaps %d\n", gaps) ; */
assign_positive_scores_to_column (matrix, pos, gaps); }
-
+
} /* end of assign_gap_positive_scores */
void
@@ -1242,7 +1245,7 @@ assign_positive_scores_to_column (Matrix
for (aa = 1; aa < AAS; aa++) {
matrix->weights[aa][pos] = 0.05;
}
-} /* end of positive_column */
+} /* end of positive_column */
/*=========================================================================
Normalize sequence weights to add up to the number of sequences
@@ -1274,11 +1277,11 @@ PN_altschul_data_dependent_conversion_me
}
/* check to see if the block has sequence weights */
-printf ("enter normalize block\n");
+fprintf( stderr, "enter normalize block\n");
normalize(block); /* Make weights sum to number of sequences */
-printf ("enter PN_make_alts\n");
- PN_make_alts(block, matrix, frequency, Qij, RTot, scale);
-printf ("exit PN_make_alts\n");
+fprintf( stderr, "enter PN_make_alts\n");
+ PN_make_alts(block, matrix, frequency, Qij, RTot, scale);
+fprintf( stderr, "exit PN_make_alts\n");
}
/*
@@ -1304,7 +1307,7 @@ printf ("exit PN_make_alts\n");
*/
-/*
+/*
* basic_matrix_construction
* This is the most general matrix construction method. Each
* occurence of a residue in a sequence contributes the sequence
@@ -1316,7 +1319,7 @@ printf ("exit PN_make_alts\n");
* X, '-', '*', & non-code scores are read straight from the frequencies
* the frequencies for B and Z are ignored, when a B or Z is encountered
* it is partitioned between D & N or E & Q.
- * the matrix scores for B and Z are computed from the matrix scores of
+ * the matrix scores for B and Z are computed from the matrix scores of
* D & N and E & Q.
* Parameters:
* Block *block: the block to be converted
@@ -1360,13 +1363,13 @@ static void basic_matrix_construction(bl
/*
* find the partitions of D, N, E, and Q for B and Z
*/
- part_D = frequency[aa_atob['D']] /
+ part_D = frequency[aa_atob['D']] /
( frequency[aa_atob['D']] + frequency[aa_atob['N']] );
- part_N = frequency[aa_atob['N']] /
+ part_N = frequency[aa_atob['N']] /
( frequency[aa_atob['D']] + frequency[aa_atob['N']] );
- part_E = frequency[aa_atob['E']] /
+ part_E = frequency[aa_atob['E']] /
( frequency[aa_atob['E']] + frequency[aa_atob['Q']] );
- part_Q = frequency[aa_atob['Q']] /
+ part_Q = frequency[aa_atob['Q']] /
( frequency[aa_atob['E']] + frequency[aa_atob['Q']] );
@@ -1401,13 +1404,13 @@ static void basic_matrix_construction(bl
/* otherwise, if it is B, partition B between D and N */
else if (res == aa_atob['B']) {
if (frequency[aa_atob['D']] != 0.0) { /* try to protect div by zero */
- count[aa_atob['D']] +=
+ count[aa_atob['D']] +=
(part_D * seq_weight[seq]) / frequency[aa_atob['D']];
total +=
(part_D * seq_weight[seq]) / frequency[aa_atob['D']];
}
if (frequency[aa_atob['N']] != 0.0) { /* try to protect div by zero */
- count[aa_atob['N']] +=
+ count[aa_atob['N']] +=
(part_N * seq_weight[seq]) / frequency[aa_atob['N']];
total +=
(part_N * seq_weight[seq]) / frequency[aa_atob['N']];
@@ -1416,13 +1419,13 @@ static void basic_matrix_construction(bl
/* otherwise, if it is Z, partition Z between E and Q */
else if (res == aa_atob['Z']) {
if (frequency[aa_atob['E']] != 0.0) { /* try to protect div by zero */
- count[aa_atob['E']] +=
+ count[aa_atob['E']] +=
(part_E * seq_weight[seq]) / frequency[aa_atob['E']];
total +=
(part_E * seq_weight[seq]) / frequency[aa_atob['E']];
}
if (frequency[aa_atob['Q']] != 0.0) { /* try to protect div by zero */
- count[aa_atob['Q']] +=
+ count[aa_atob['Q']] +=
(part_Q * seq_weight[seq]) / frequency[aa_atob['Q']];
total +=
(part_Q * seq_weight[seq]) / frequency[aa_atob['Q']];
@@ -1450,7 +1453,7 @@ static void basic_matrix_construction(bl
}
/* fill in the matrix for B, Z, X, gap, stop and non */
- matrix->weights[aa_atob['B']][col] =
+ matrix->weights[aa_atob['B']][col] =
(part_D * matrix->weights[aa_atob['D']][col] +
part_N * matrix->weights[aa_atob['N']][col]);
matrix->weights[aa_atob['Z']][col] =
@@ -1485,7 +1488,7 @@ get_consensus (Matrix* matrix)
int pos;
seq = (Sequence *) malloc (sizeof (Sequence));
- seq->sequence = (Residue *) calloc (matrix->width, sizeof (Residue) );
+ seq->sequence = (Residue *) calloc (matrix->width, sizeof (Residue) );
strcpy (seq->name, "CONSENSUS");
seq->info[0] = '\0';
seq->position = 0;
@@ -1495,7 +1498,7 @@ get_consensus (Matrix* matrix)
for (pos = 0; pos < matrix->width; pos++) {
res = find_max_aa_in_pos (matrix, pos);
seq->sequence[pos] = res;
- printf ("res %c pos %d\n", aa_btoa[seq->sequence[pos]], pos);
+ //fprintf( stderr, "res %c pos %d\n", aa_btoa[seq->sequence[pos]], pos);
}
return seq;
@@ -1557,7 +1560,7 @@ cumulative_prob (double col[MATRIX_AA_WI
{
int i;
double index;
-
+
index = 0;
@@ -1569,7 +1572,7 @@ cumulative_prob (double col[MATRIX_AA_WI
}
-/* returns a state , given a cumulative probability vector P with
+/* returns a state , given a cumulative probability vector P with
MATRIX_AA_WIDTH states ranging from 0 to 1 */
int
random_pick (double* P)
@@ -1580,13 +1583,13 @@ random_pick (double* P)
/* printf ("random pick: "); */
random = (double) rand() / (double) RAND_MAX * 100 ;
while (random > P[i] && i < MATRIX_AA_WIDTH) {
-/* printf ("| %.3f, %c |", P[i], aa_btoa[i]); */
+/* printf ("| %.3f, %c |", P[i], aa_btoa[i]); */
i++;
}
/* printf ("picked %c with rand %.3f prob %.3f\n", aa_btoa[i], random, P[i]); */
if (i == MATRIX_AA_WIDTH) { /* no aa in this column, return an X */
return (aa_atob['X']);
- } else {
+ } else {
return (i);
}
}
@@ -1772,21 +1775,21 @@ int scores[24][24];
/*=====================================================================*/
/* This routine initializes the blimps global variables
- Qij, RTot and frequency[]
+ Qij, RTot and frequency[]
Input Parameters .qij file
.out file (Jorja's format, to get frq)
*/
-void init_frq_qij_for_matrix(char qijname[LARGE_BUFF_LENGTH])
+void init_frq_qij_for_matrix(char qijname[LARGE_BUFF_LENGTH])
{
FILE *fqij;
-
+
if (Qij != NULL) {
free (Qij);
Qij = NULL;
}
if ( (fqij=fopen(qijname, "r")) != NULL)
{ Qij = load_qij(fqij); fclose(fqij); }
- else {printf ("could not open %s qij file\n", qijname); }
+ else {fprintf( stderr, "could not open %s qij file\n", qijname); }
RTot = LOCAL_QIJ_RTOT;
} /* end of frq_qij */
@@ -1843,7 +1846,7 @@ void pseudo_diric(struct working* col, s
{
col->probj[j] = log(diric->q[j]) + col->probn[j] - denom;
/* printf("j=%d probn[j]=%f probj[j]=%f\n",
- j, exp(col->probn[j]), exp(col->probj[j])); */
+ j, exp(col->probn[j]), exp(col->probj[j])); */
}
@@ -1852,31 +1855,31 @@ void pseudo_diric(struct working* col, s
for (aa = 1; aa < AAS; aa++)
{
for (j = 0; j < diric->ncomp; j++) {
- col->reg[aa] +=
+ col->reg[aa] +=
(exp(col->probj[j]) * diric->alpha[j][aa]);
- /* * epsilon); */
+ /* * epsilon); */
}
col->totreg += col->reg[aa];
}
/* printf (" total prob. %.2f\n", col->totreg); */
-/* scale dirichlet to probabilities */
+/* scale dirichlet to probabilities */
total = 0.0;
for (aa = 1; aa < AAS; aa ++) {
col->reg[aa] /= col->totreg;
total += col->reg[aa];
}
/* printf ("%.2f total\n", total); */
-
+
/* printf ("%c %.3f", aa_btoa[aa], col->reg[aa]);
- if (col->cnt[aa] > 0.0) {printf ("*\n"); } else { printf ("\n");} */
+ if (col->cnt[aa] > 0.0) {printf ("*\n"); } else { printf ("\n");} */
} /* end of pseudo_diric */
/* aa observed in block that has small pseudocount */
-int
+int
find_min_aa_in_col_reg (struct working* col)
{
- int aa, min_aa;
+ int aa, min_aa = 0;
double min;
min = 10000;
@@ -1890,10 +1893,10 @@ find_min_aa_in_col_reg (struct working*
return min_aa;
}
-char
+char
find_min_aa_in_col (struct working* col)
{
- int aa, min_aa;
+ int aa, min_aa = 0;
double min;
min = 1000;
@@ -1921,7 +1924,7 @@ struct dirichlet *load_diri_file (char f
struct dirichlet *diric;
double denom;
double background_frequency[21];
- printf ("filename is %s\n", filename);
+ fprintf( stderr, "filename is %s\n", filename);
if ((fin = fopen (filename, "r")) == NULL) {
fprintf (errorfp, "Cannot open dirichlet file %s\n", filename);
exit (-1);
@@ -1972,7 +1975,7 @@ struct dirichlet *load_diri_file (char f
for (aa = 1; aa < AAS; aa++) {
denom = 0.0;
for (i = 0; i < numc; i++) {
- denom += (diric->q[i] * diric->alpha[i][aa] /
+ denom += (diric->q[i] * diric->alpha[i][aa] /
diric->altot[i]);
}
background_frequency[aa] = denom;
@@ -1980,7 +1983,7 @@ struct dirichlet *load_diri_file (char f
for (i =0; i < numc; i++) {
/* printf ("Component %d ratio of aa relative to background \n", i); */
for (aa = 1; aa < AAS; aa++) {
- diric->frequency_to_background_ratio[i][aa] =
+ diric->frequency_to_background_ratio[i][aa] =
diric->alpha[i][aa]/(diric->altot[i] * background_frequency[aa]);
}
}
@@ -1990,7 +1993,7 @@ struct dirichlet *load_diri_file (char f
-void
+void
cutoff_target_freq (double* cutoff_freq, int original_aa, struct float_qij *qij)
{
@@ -2008,8 +2011,9 @@ cutoff_target_freq (double* cutoff_freq,
void init_frq_qij()
{
FILE *fqij;
- char *blimps_dir, qijname[80], frqname[80];
- blimps_dir = getenv ("BLIMPS_DIR");
+ const char *blimps_dir;
+ char qijname[80], frqname[80];
+ blimps_dir = getblimpsdir();
/*"/howard/servers/blimps/blimps";*/ /* getenv("BLIMPS_DIR"); */
if (blimps_dir != NULL)
{
@@ -2025,6 +2029,13 @@ void init_frq_qij()
Qij = NULL;
if ( (fqij=fopen(qijname, "r")) != NULL)
{ Qij = load_qij(fqij); fclose(fqij); }
+ else
+ {
+ fprintf (stderr, "Can't open file '%s': %s.\n", qijname, strerror(errno) );
+ fprintf (stderr, "Current dir:\n", qijname );
+ system( "pwd" );
+ exit (-1);
+ }
RTot = LOCAL_QIJ_RTOT;
} /* end of frq_qij */
@@ -2043,7 +2054,7 @@ similarity_dependent_scale_0 (struct wor
original_aa = max_aa; /* change to max aa 10/24/00 */
n = 0;
- sum = 0.0;
+ sum = 0.0;
for (aa = 1; aa <= 20 ; aa++) {
if (col->cnt[aa] > 0.0) {
n++;
@@ -2065,20 +2076,20 @@ construct_rank_matrix (int rank_matrix[A
struct float_qij* rank_Qij;
FILE* qijfp;
int aa;
- char* blimps_dir;
+ const char* blimps_dir;
char filename[80];
- blimps_dir = getenv ("BLIMPS_DIR");
+ blimps_dir = getblimpsdir();
sprintf (filename, "%s/docs/default.sij", blimps_dir);
-
+
if ( (qijfp = fopen (filename, "r"))
== NULL) {
fprintf (stderr, "Can't opeen blosum62.sij file in construct_rank_matrix looked in %s\n", blimps_dir);
exit (-1);
}
-
+
rank_Qij = load_qij (qijfp);
- fclose (qijfp);
+ fclose (qijfp);
for (original_aa = 0; original_aa < AAS; original_aa++) {
copy_values_to_ranklist (aalist, original_aa, rank_Qij);
@@ -2096,14 +2107,14 @@ assign_ranks (int rank_matrix[AAS][AAS],
for (rank = 0; rank < AAS; rank++) {
aa = aalist[rank].aa;
- rank_matrix[original_aa][aa] = rank + 1;
+ rank_matrix[original_aa][aa] = rank + 1;
/* otherwise rank starts from 0
to AAS-1 rather than 1 to AAS */
}
}
void
-copy_values_to_ranklist (struct rank_cell aalist[AAS], int original_aa,
+copy_values_to_ranklist (struct rank_cell aalist[AAS], int original_aa,
struct float_qij* rankQij) {
int aa;
@@ -2111,8 +2122,8 @@ copy_values_to_ranklist (struct rank_cel
/* 01/03/00 rankQij has -1 for gap, which will mess up
ranks. Assign it a really negative value so it will have
the lowest rank */
-
- aalist[0].aa = 0;
+
+ aalist[0].aa = 0;
aalist[0].value = -50;
for (aa = 1; aa < AAS; aa++) {
@@ -2180,7 +2191,7 @@ number_of_real_aminoacids (Block* block,
count = 0;
for (seq = 0; seq < block->num_sequences; seq++) {
- if (block->residues[seq][pos] >= 1 &&
+ if (block->residues[seq][pos] >= 1 &&
block->residues[seq][pos] <=20) {
count++;
}
@@ -2189,7 +2200,7 @@ number_of_real_aminoacids (Block* block,
} /* end of number_of_real_aminoacids */
double*
-calculate_basic_aa_fraction (Block* block)
+calculate_basic_aa_fraction (Block* block)
{
double* fraction_stored;
double percent_obsaa_div_seq;
@@ -2219,15 +2230,15 @@ calculate_basic_aa_stored (Block* block)
}
void
-free_struct_work_pssm (struct work_pssm* pssm)
+free_struct_work_pssm (struct work_pssm* pssm)
{
free (pssm->value[0]); /* holy cow, Ithink this works. This points
to space allocated in double pointer*/
free (pssm->value); /* this points to an array of block length .
- each cell points to values allocated by double pointer*/
+ each cell points to values allocated by double pointer*/
free (pssm->sum);
free (pssm);
- pssm = NULL;
+ pssm = NULL;
}
Index: sift/src/Protdist.c
===================================================================
--- sift.orig/src/Protdist.c
+++ sift/src/Protdist.c
@@ -124,7 +124,7 @@ seq_with_max_dist (struct score_pair* pa
{
double max_dist;
int i;
- int index_of_max_seq;
+ int index_of_max_seq = 0;
max_dist = 0;
Index: sift/src/Psiblast.c
===================================================================
--- sift.orig/src/Psiblast.c
+++ sift/src/Psiblast.c
@@ -1,6 +1,6 @@
/* (C) Copyright 2000, Fred Hutchinson Cancer Research Center */
/* Use, modification or distribution of these programs is subject to */
-/* the terms of the non-commercial licensing agreement in license.h. */
+/* the terms of the non-commercial licensing agreement in license.h. */
#ifndef _PSIBLAST_C_
#define _PSIBLAST_C_
@@ -20,7 +20,7 @@ read_psiblast_entry ( FILE* fp, char Buf
/* passing first line in entry that begins with >seq_id in Buffer */
Aligned_Pair* alignment, *new_alignment;
Aligned_Pair * cursor;
-
+
alignment = initialize_Aligned_Pair (Buffer);
cursor = alignment;
@@ -35,14 +35,14 @@ read_psiblast_entry ( FILE* fp, char Buf
new_alignment =initialize_Aligned_Pair (Buffer);
cursor->next = new_alignment;
cursor = new_alignment;
- reading_alignment_at_score_line (cursor, Buffer, fp);
+ reading_alignment_at_score_line (cursor, Buffer, fp);
}
return (alignment);
} /* end of read_psiblast entry*/
Aligned_Pair*
-initialize_Aligned_Pair (char Buffer[LARGE_BUFF_LENGTH])
+initialize_Aligned_Pair (char Buffer[LARGE_BUFF_LENGTH])
{
Aligned_Pair* alignment;
char* stringptr;
@@ -70,7 +70,7 @@ initialize_Aligned_Pair (char Buffer[LAR
} /* end of initialize_Aligned_Pair*/
void
-reading_alignment_at_score_line (Aligned_Pair* alignment,
+reading_alignment_at_score_line (Aligned_Pair* alignment,
char Buffer[LARGE_BUFF_LENGTH], FILE* fp)
{
char* buff;
@@ -167,7 +167,7 @@ void process_sequence_line(Sequence* seq
/* Note: The buff may have characters that are not residues, this is */
/* ok, there will just be a little extra space */
while ((saved_length + estimated_length) > seq->max_length) {
- resize_sequence(seq);
+ resize_sequence(seq);
}
/* temporarily increase the room to put the sequence into */
@@ -194,23 +194,23 @@ free_aligned_pair (Aligned_Pair* alignme
free (alignment);
}
alignment = NULL;
-
+
}
-void block_to_checkpoint_file (Block* block, FILE* fp, FILE* outfp)
+void block_to_checkpoint_file (Block* block, FILE* fp, FILE* outfp)
{
Matrix* pssm;
- long ltemp;
+ int32_t ltemp;
int pos;
char ctemp[12];
int aa; double dtemp;
-printf ("in block to checkpoint file\n");
+fprintf( stderr, "in block to checkpoint file\n");
pssm = PN_block_to_matrix (block, 20);
-/* print_matrix (pssm);*/
-printf ("after conversion\n");
- ltemp = (long) block->width;
- fwrite (<emp, sizeof (long), 1, fp);
+/* print_matrix (pssm);*/
+fprintf( stderr, "after conversion\n");
+ ltemp = (int32_t) block->width;
+ fwrite (<emp, sizeof(ltemp), 1, fp);
for (pos = 0; pos < block->width; pos++)
{
ctemp[0] = toupper (aa_btoa[block->sequences[0].sequence[pos]]);
@@ -313,7 +313,7 @@ get_top_seq (char next_seq_to_add[], Has
if (read_psiblast_header_until_first_no_error (psiblastfp, FALSE) == -1) {
- next_seq_to_add[0] = '\0';
+ next_seq_to_add[0] = '\0';
} else {
fgets (line, LINE_LEN, psiblastfp);
@@ -322,24 +322,24 @@ get_top_seq (char next_seq_to_add[], Has
assert ( strlen(strptr) < KEY_WIDTH);
strncpy (name, strptr, KEY_WIDTH);
name[KEY_WIDTH-1] = '\0';
- }
+ }
while (Exists(name, namehash)) {
- fgets (line, LINE_LEN, psiblastfp);
+ fgets (line, LINE_LEN, psiblastfp);
strptr = strtok(line, " \t\n");
if (strptr == NULL) {
- printf ("entered no line\n");
+ fprintf( stderr, "entered no line\n");
name[0] = '\0';
} else {
strncpy (name, strptr, KEY_WIDTH);
/* strptr[strlen(strptr)] = '\0' ; */
- name[KEY_WIDTH-1] = '\0';
+ name[KEY_WIDTH-1] = '\0';
}
}
strncpy (next_seq_to_add, name, KEY_WIDTH);
next_seq_to_add[KEY_WIDTH -1] = '\0';
fclose (psiblastfp);
-
+
} /* end get_top_seq */
char* substring(Sequence* seq, int begin, int len)
Index: sift/src/psiblast_res_to_fasta_dbpairwise.c
===================================================================
--- sift.orig/src/psiblast_res_to_fasta_dbpairwise.c
+++ sift/src/psiblast_res_to_fasta_dbpairwise.c
@@ -32,8 +32,8 @@ Output2: Sequences found with residues f
#include "Protdist.c"
#include "Psiblast.c"
-#define MAXSEQ 400 /* Maximum number of sequences */
-#define MIN_SEQ 5
+#define MAXSEQ 20000 /* Maximum number of sequences */
+#define MIN_SEQ 2
#define LINE_LEN 800
#define FALSE 0
#define TRUE 1
@@ -113,17 +113,17 @@ int main
free_seqs (alignedseqs, nseqs);
if (nseqs < MIN_SEQ) {
- fprintf (errorfp, "ERROR! Not enough sequences (only %d) found by the PSI-BLAST search! Program terminated.\n", nseqs -1);
- exit (-1);
+ fprintf (stderr, "Warning: few sequences (only %d, MIN_SEQ = %d) found by the PSI-BLAST search.\n", nseqs -1, MIN_SEQ);
+ fprintf (errorfp, "Warning: few sequences (only %d, MIN_SEQ = %d) found by the PSI-BLAST search.\n", nseqs -1, MIN_SEQ);
+ exit(0);
} else if (nseqs > MAXSEQ) {
- fprintf (errorfp, "WARNING: exceeded maximum # of alignments in processing PSIBLAST result\n");
- exit (-1);
+ fprintf (stderr, "ERROR: exceeded maximum number of alignments (%d > %d) in processing PSIBLAST result\n", nseqs, MAXSEQ );
+ fprintf (errorfp, "ERROR: exceeded maximum number of alignments (%d > %d) in processing PSIBLAST result\n", nseqs, MAXSEQ );
+ exit(-1);
}
fclose (errorfp);
rm_file (errorfilename);
exit (0);
-
-
} /* end main */
void getargs (int argc, char* argv[], FILE** psiblastfp,
@@ -201,6 +201,7 @@ read_sequence_from_filename (char filena
Sequence* seq;
if ((fp = fopen (filename, "r")) == NULL) {
+ fprintf (stderr, "couldn't open %s in processing PSIBLAST results\n", filename);
fprintf (errorfp, "couldn't open %s in processing PSIBLAST results\n", filename);
exit (-1);
}
Index: sift/src/seqs_from_psiblast_res.c
===================================================================
--- sift.orig/src/seqs_from_psiblast_res.c
+++ sift/src/seqs_from_psiblast_res.c
@@ -23,7 +23,7 @@ and prints out the complete sequence fro
#include "stringhash.c"
#include "Psiblast.c"
-#define MAXSEQ 400 /* Maximum number of sequences */
+#define MAXSEQ 20000 /* Maximum number of sequences */
#define LINE_LEN 800
#define FALSE 0
#define TRUE 1
Index: sift/src/sift_blimps.h
===================================================================
--- /dev/null
+++ sift/src/sift_blimps.h
@@ -0,0 +1,12 @@
+#ifndef SIFT_BLIMPS_H
+#define SIFT_BLIMPS_H
+
+inline const char* getblimpsdir()
+{
+ const char* blimps_dir = getenv ("BLIMPS_DIR");
+ if( blimps_dir == NULL ) blimps_dir = __MAKE_PREFIX__ "/share/sift/blimps";
+
+ return blimps_dir;
+}
+
+#endif
Index: sift/src/SortList.c
===================================================================
--- sift.orig/src/SortList.c
+++ sift/src/SortList.c
@@ -13,7 +13,7 @@ int
lowest_scoring_aa (Matrix* matrix, int pos)
{
struct working* col;
- int aa, min_aa;
+ int aa, min_aa = 0;
double min;
min = 10000;
Index: sift/SIFT_for_submitting_fasta_seq.csh.pod
===================================================================
--- /dev/null
+++ sift/SIFT_for_submitting_fasta_seq.csh.pod
@@ -0,0 +1,55 @@
+=head1 NAME
+
+SIFT_for_submitting_fasta_seq.csh - predict effect of an amino acid substitution on protein function
+
+=head1 SYNOPSIS
+
+SIFT_for_submitting_fasta_seq.csh <FASTA_FILE> <BLAST_DB> <SUBSTITUTIONS_FILE> [BLAST_PROCESSORS]
+
+=head1 DESCRIPTION
+
+SIFT predicts whether an amino acid substitution affects protein function based on sequence homology and the physical properties of amino acids.
+
+Results are stored in F<< ./<seq_file>.SIFTprediction >>.
+
+This program is used for FASTA input and is part of the SIFT suite.
+
+=head1 OPTIONS
+
+=over
+
+=item <FASTA_FILE>
+
+Protein sequence in fasta format.
+
+=item <BLAST_DB>
+
+Protein database to search. These sequences are assumed to be functional.
+
+=item <SUBSTITUTIONS_FILE>
+
+File of substitutions to be predicted. See /usr/share/doc/sift/examples/lacI.subst for an example of the format. If you give '-', scores for all mutations of the entire protein sequence are printed.
+
+=item [BLAST_PROCESSORS]
+
+Number of processors/cores to use when running blast via the B<-a> argument.
+
+=back
+
+=head1 EXAMPLES
+
+ SIFT_for_submitting_fasta_seq.csh /usr/share/doc/sift/examples/lacI.fasta [BLAST_DB] /usr/share/doc/sift/examples/lacI.subst
+
+=head1 AUTHOR
+
+Pauline Ng
+
+=head1 COPYRIGHT AND LICENSE
+
+(C) Copyright 1993-2001, Fred Hutchinson Cancer Research Center
+
+Noncommercial license. See /usr/share/doc/sift/copyright for details.
+
+=head1 SEE ALSO
+
+L<info_on_seqs>
Index: sift/src/Clumping.c
===================================================================
--- sift.orig/src/Clumping.c
+++ sift/src/Clumping.c
@@ -175,7 +175,7 @@ printf ("entered if statment\n");
printf ("Clumped %d sequences into %d clusters\n", nseq, iclus);
/* keep this print because get # of clustersin awk statement */
free(pairs);
-printf ("exiting clump\n");
+fprintf( stderr, "%s:%d exiting clump\n", __FILE__, __LINE__);
return clusters_of_seqs;
} /* end of cluster */
@@ -432,7 +432,7 @@ printf ("entered if statment\n");
printf ("Clumped %d sequences into %d clusters\n", nseq, i2);
/* keep this print because get # of clustersin awk statement */
free(pairs);
-printf ("exiting clump\n");
+fprintf( stderr, "%s:%d exiting clump\n", __FILE__, __LINE__);
return no_of_clumps;
} /* end of cluster */
Index: sift/info_on_seqs.pod
===================================================================
--- /dev/null
+++ sift/info_on_seqs.pod
@@ -0,0 +1,46 @@
+=head1 NAME
+
+info_on_seqs - perform final step of SIFT prediction
+
+=head1 SYNOPSIS
+
+info_on_seqs <FASTA_FILE> <SUBSTITUTIONS_FILE> <OUTPUT>
+
+=head1 DESCRIPTION
+
+You should use L<SIFT_for_submitting_fasta_seq.csh> instead of this program unless you know what you are doing.
+
+This program prepares the final SIFT prediction. In addition to the command line arguments, it expects certain files present I<next to> the FASTA_FILE.
+
+=head1 OPTIONS
+
+=over
+
+=item <FASTA_FILE>
+
+Protein sequence in fasta format.
+
+=item <SUBSTITUTIONS_FILE>
+
+File of substitutions to be predicted. See /usr/share/doc/sift/examples/lacI.subst for an example of the format. If you give '-', scores for all mutations of the entire protein sequence are printed.
+
+=item <OUTPUT>
+
+Output file.
+
+=back
+
+=head1 AUTHOR
+
+Pauline Ng
+
+=head1 COPYRIGHT AND LICENSE
+
+(C) Copyright 1993-2001, Fred Hutchinson Cancer Research Center
+
+Noncommercial license. See /usr/share/doc/sift/copyright for details.
+
+=head1 SEE ALSO
+
+L<SIFT_for_submitting_fasta_seq.csh>
+
|