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/*=======================================================================
(C) Copyright 1999, Fred Hutchinson Cancer Research Center
protomat.c
motmisc.c Miscellaneous PROTOMAT routines.
minus those routines duplicated in blimps
-------------------------------------------------------------------------
2/11/99 J. Henikoff
6/25/00 Updates to get_ids() and check_entry() for multi-part seq ids
=========================================================================*/
#include <sys/types.h>
#include <dirent.h>
#include <ctype.h>
/* blimps library header, has stdio, etc. */
#include <protomat.h>
/*---- Global scoring matrix , order is :
A R N D C Q E G H I L K M F P S T W Y V X -----------*/
/* BLOSUM60 matrix with each cell offset by 8 to make all scores
non-negative */
int bl60_highpass = 8;
char bl60_matrix[21][21]={
{12, 7, 7, 6, 7, 7, 7, 8, 7, 7, 7, 7, 7, 6, 8, 9, 8, 5, 6, 8, 8}, /*A*/
{ 7,13, 8, 7, 5, 9, 8, 6, 8, 5, 6,10, 7, 6, 6, 7, 7, 6, 6, 6, 8}, /*R*/
{ 7, 8,14, 9, 6, 8, 8, 8, 8, 5, 5, 8, 6, 5, 6, 9, 8, 6, 6, 5, 8}, /*N*/
{ 6, 7, 9,14, 4, 8, 9, 7, 7, 5, 5, 7, 5, 5, 6, 8, 7, 4, 6, 5, 8}, /*D*/
{7, 5, 6, 4,17, 6, 5, 6, 5, 7, 7, 5, 6, 6, 6, 7, 7, 5, 5, 7, 8}, /*C*/
{7, 9, 8, 8, 6,13,10, 6, 9, 6, 6, 9, 8, 5, 7, 8, 7, 6, 6, 6, 8}, /*Q*/
{7, 8, 8, 9, 5,10,13, 6, 8, 5, 6, 9, 6, 5, 7, 8, 7, 6, 6, 6, 8},
{8, 6, 8, 7, 6, 6, 6,14, 6, 5, 5, 7, 5, 5, 6, 8, 7, 6, 5, 5, 8},
{7, 8, 8, 7, 5, 9, 8, 6,15, 5, 5, 7, 6, 7, 6, 7, 6, 6, 9, 5, 8},
{7, 5, 5, 5, 7, 6, 5, 5, 5,12,10, 6, 9, 8, 5, 6, 7, 6, 7,11, 8},
{7, 6, 5, 5, 7, 6, 6, 5, 5,10,12, 6,10, 8, 6, 6, 7, 6, 7, 9, 8},
{7,10, 8, 7, 5, 9, 9, 7, 7, 6, 6,12, 7, 5, 7, 8, 7, 5, 6, 6, 8},
{7, 7, 6, 5, 6, 8, 6, 5, 6, 9,10, 7,14, 8, 6, 6, 7, 6, 7, 9, 8},
{6, 6, 5, 5, 6, 5, 5, 5, 7, 8, 8, 5, 8,14, 5, 6, 6, 9,11, 7, 8},
{8, 6, 6, 6, 6, 7, 7, 6, 6, 5, 6, 7, 6, 5,15, 7, 7, 5, 6, 6, 8},
{9, 7, 9, 8, 7, 8, 8, 8, 7, 6, 6, 8, 6, 6, 7,12, 9, 6, 6, 6, 8},
{8, 7, 8, 7, 7, 7, 7, 7, 6, 7, 7, 7, 7, 6, 7, 9,12, 6, 6, 8, 8},
{5, 6, 6, 4, 5, 6, 6, 6, 6, 6, 6, 5, 6, 9, 5, 6, 6,18,10, 6, 8},
{6, 6, 6, 6, 5, 6, 6, 5, 9, 7, 7, 6, 7,11, 6, 6, 6,10,15, 7, 8},
{8, 6, 5, 5, 7, 6, 6, 5, 5,11, 9, 6, 9, 7, 6, 6, 8, 6, 7,12, 8},
{8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 0} /* X */
};
/* BLOSUM62 matrix with each cell offset by 4 to make all scores
non-negative */
int bl62_highpass = 4;
/* A R N D C Q E G H I L K M F P S T W Y V X */
char bl62_matrix[21][21]={
{8, 3, 2, 2, 4, 3, 3, 4, 2, 3, 3, 3, 3, 2, 3, 5, 4, 1, 2, 4, 0},
{3, 9, 4, 2, 1, 5, 4, 2, 4, 1, 2, 6, 3, 1, 2, 3, 3, 1, 2, 1, 0},
{2, 4,10, 5, 1, 4, 4, 4, 5, 1, 1, 4, 2, 1, 2, 5, 4, 0, 2, 1, 0},
{2, 2, 5,10, 1, 4, 6, 3, 3, 1, 0, 3, 1, 1, 3, 4, 3, 0, 1, 1, 0},
{4, 1, 1, 1,13, 1, 0, 1, 1, 3, 3, 1, 3, 2, 1, 3, 3, 2, 2, 3, 0},
{3, 5, 4, 4, 1, 9, 6, 2, 4, 1, 2, 5, 4, 1, 3, 4, 3, 2, 3, 2, 0},
{3, 4, 4, 6, 0, 6, 9, 2, 4, 1, 1, 5, 2, 1, 3, 4, 3, 1, 2, 2, 0},
{4, 2, 4, 3, 1, 2, 2,10, 2, 0, 0, 2, 1, 1, 2, 4, 2, 2, 1, 1, 0},
{2, 4, 5, 3, 1, 4, 4, 2,12, 1, 1, 3, 2, 3, 2, 3, 2, 2, 6, 1, 0},
{3, 1, 1, 1, 3, 1, 1, 0, 1, 8, 6, 1, 5, 4, 1, 2, 3, 1, 3, 7, 0},
{3, 2, 1, 0, 3, 2, 1, 0, 1, 6, 8, 2, 6, 4, 1, 2, 3, 2, 3, 5, 0},
{3, 6, 4, 3, 1, 5, 5, 2, 3, 1, 2, 9, 3, 1, 3, 4, 3, 1, 2, 2, 0},
{3, 3, 2, 1, 3, 4, 2, 1, 2, 5, 6, 3, 9, 4, 2, 3, 3, 3, 3, 5, 0},
{2, 1, 1, 1, 2, 1, 1, 1, 3, 4, 4, 1, 4,10, 0, 2, 2, 5, 7, 3, 0},
{3, 2, 2, 3, 1, 3, 3, 2, 2, 1, 1, 3, 2, 0,11, 3, 3, 0, 1, 2, 0},
{5, 3, 5, 4, 3, 4, 4, 4, 3, 2, 2, 4, 3, 2, 3, 8, 5, 1, 2, 2, 0},
{4, 3, 4, 3, 3, 3, 3, 2, 2, 3, 3, 3, 3, 2, 3, 5, 9, 2, 2, 4, 0},
{1, 1, 0, 0, 2, 2, 1, 2, 2, 1, 2, 1, 3, 5, 0, 1, 2,15, 6, 1, 0},
{2, 2, 2, 1, 2, 3, 2, 1, 6, 3, 3, 2, 3, 7, 1, 2, 2, 6,11, 3, 0},
{4, 1, 1, 1, 3, 2, 2, 1, 1, 7, 5, 2, 5, 3, 2, 2, 4, 1, 3, 8, 0},
{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}
};
/*=======================================================================*/
/* Number to amino acid */
char *num_to_aachar(num)
int num;
{
switch (num) {
case 0: return("A");
case 1: return("R");
case 2: return("N");
case 3: return("D");
case 4: return("C");
case 5: return("Q");
case 6: return("E");
case 7: return("G");
case 8: return("H");
case 9: return("I");
case 10: return("L");
case 11: return("K");
case 12: return("M");
case 13: return("F");
case 14: return("P");
case 15: return("S");
case 16: return("T");
case 17: return("W");
case 18: return("Y");
case 19: return("V");
case 20: return("X");
case -1: return(".");
default: return("*"); /* Should never happen */
}
}
/*======================================================================*/
/* Amino acid to number */
/* B is changed to D, Z is changed to E, O and J are changed to X */
int aachar_to_num(ch)
char ch;
{
if (ch >= 97 && ch <= 122) ch = ch - 32; /* Make letters upper case */
switch (ch) {
case 'A': return(0);
case 'R': return(1);
case 'N': return(2);
case 'D': return(3);
case 'B': return(3);
case 'C': return(4);
case 'Q': return(5);
case 'E': return(6);
case 'Z': return(6);
case 'G': return(7);
case 'H': return(8);
case 'I': return(9);
case 'L': return(10);
case 'K': return(11);
case 'M': return(12);
case 'F': return(13);
case 'P': return(14);
case 'S': return(15);
case 'T': return(16);
case 'W': return(17);
case 'Y': return(18);
case 'V': return(19);
case 'J': return(20);
case 'O': return(20);
case 'X': return(20);
case '.': return(-1);
default: return(-1);
}
}
/*=====================================================================*/
/* Use internal numerical representation to print amino acid: */
void pr_num_to_aa(num)
char num;
{
switch (num) {
case 0: printf("A"); break;
case 1: printf("R"); break;
case 2: printf("N"); break;
case 3: printf("D"); break;
case 4: printf("C"); break;
case 5: printf("Q"); break;
case 6: printf("E"); break;
case 7: printf("G"); break;
case 8: printf("H"); break;
case 9: printf("I"); break;
case 10: printf("L"); break;
case 11: printf("K"); break;
case 12: printf("M"); break;
case 13: printf("F"); break;
case 14: printf("P"); break;
case 15: printf("S"); break;
case 16: printf("T"); break;
case 17: printf("W"); break;
case 18: printf("Y"); break;
case 19: printf("V"); break;
case 20: printf("."); break;
case -1: printf("."); break;
default: printf("*"); /* Should never happen */
}
}
/*======================================================================*/
void pr_num_to_aa_space(c)
char c;
{
pr_num_to_aa(c);
printf(" ");
}
/*=======================================================================
getscore reads a file containing a scoring matrix and
loads it into Score[MATSIZE][MATSIZE]. Assumes alphabet for file is
listed on first non-blank line.
=========================================================================*/
void getscore(matrix)
struct score *matrix;
{
char filename[FNAMELEN], line[MAXLINE], chigh[6], *ptr;
FILE *fin=NULL, *fstp;
int alpha[MATSIZE+10], nrows, ncols, row, col, i;
if ((fstp = fopen("protomat.stp", "rt")) == NULL)
{
fin = NULL;
strcpy(filename, "def");
}
else
{
line[0] = filename[0] = '\0';
while(fgets(line, sizeof(line), fstp) != NULL)
{
if (strncmp(line, "SCORE", 5) == 0)
{
ptr = strtok(line, " ,\t\n");
if (ptr != NULL)
{
ptr = strtok(NULL, " ,\t\n");
if (ptr != NULL) strcpy(filename, ptr);
}
if ((fin = fopen(filename, "rt")) == NULL)
{
printf("Could not open %s, using default BLOSUM scoring matrix\n",
filename);
strcpy(filename, "def");
}
}
else if (strncmp(line, "HIGH", 4) == 0)
{
ptr = strtok(line, " ,\t\n");
if (ptr != NULL)
{
ptr = strtok(NULL, " ,\t\n");
if (ptr != NULL) strcpy(chigh, ptr);
matrix->highpass = atoi(chigh);
}
}
}
fclose(fstp);
}
/*----------Read file until first non-blank line --------------*/
if (fin != NULL)
{
printf("\nUsing scoring matrix from %s\n", filename);
line[0] = '\0';
while (strlen(line) < 1 && fgets(line, sizeof(line), fin) != NULL)
;
/*------See if the first line has characters on it ------------*/
for (col=0; col < 30; col++) alpha[col] = -1;
if (strstr(line, "A") != NULL) /* This line has characters */
{
row = 0; /* # of alphabetic characters on the line */
for (i=0; i<strlen(line); i++)
{
col = aachar_to_num(line[i]);
if (col >= 0)
{
alpha[row] = col;
row++;
}
else if (isalpha(line[i])) row++; /* skip over other alpha */
}
}
/*-------Get the data values now ------------*/
for (row=0; row<MATSIZE; row++)
for (col=0; col<MATSIZE; col++)
matrix->scores[row][col] = -99; /* Null value */
nrows = 0;
line[0] = '\0';
while (fgets(line, sizeof(line), fin) != NULL)
{
if (strlen(line) > 1)
{
if (alpha[nrows] >= 0 && alpha[nrows] < MATSIZE)
{
row = alpha[nrows]; ncols = 0;
ptr = strtok(line, " ,\t\n");
while (ptr != NULL)
{
if (strspn(ptr, "+-0123456789") == strlen(ptr))
{
col = alpha[ncols];
if (col >= 0 && col < MATSIZE)
matrix->scores[row][col] = atoi(ptr);
ncols++;
}
ptr = strtok(NULL, " ,\t\n");
}
}
nrows++;
}
}
/*-------If some entries are still missing, assume symmetry ---------*/
for (row=0; row<MATSIZE; row++)
{
for (col=0; col<MATSIZE; col++)
{
if (matrix->scores[row][col] == -99)
matrix->scores[row][col] = matrix->scores[col][row];
/* printf("%2d ", matrix->scores[row][col]); */
}
/* printf("\n"); */
}
fclose(fin);
}
else /* no input file */
{
printf("\nUsing BLOSUM62 scoring matrix.\n");
matrix->highpass = bl62_highpass;
for (row=0; row<MATSIZE; row++)
{
for (col=0; col<MATSIZE; col++)
{
matrix->scores[row][col] = bl62_matrix[row][col];
/* printf("%2d ", matrix->scores[row][col]);*/
}
/* printf("\n");*/
}
}
matrix->highpass *= 100;
/* printf("HighPass = %d", matrix->highpass);*/
} /* end of getscore() */
/*====================================================================*/
/* This is Kernighan & Ritchie's ASCII to integer conversion (p. 58) */
/*====================================================================*/
int kr_atoi(s)
char s[];
{
int i, n, sign;
for (i=0; s[i]==' ' || s[i]=='\n' || s[i]=='\t'; i++)
;
sign = 1;
if (s[i] == '+' || s[i] == '-')
sign = (s[i++]=='+') ? 1 : -1;
for (n=0; s[i] >= '0' && s[i] <= '9'; i++)
n = 10 * n + s[i] - '0';
return(sign * n);
} /* end of kr_atoi */
/*=====================================================================*/
/* This is Kernighan & Ritchie's integer to ASCII conversion (p. 60) */
/*====================================================================*/
void kr_itoa(n, s)
int n;
char s[];
{
int c, i, j, sign;
sign = n;
if (sign < 0) n = -n;
i = 0;
do {
s[i++] = n % 10 + '0';
} while ( (n /= 10) > 0);
if (sign < 0) s[i++] = '-';
s[i] = '\0';
for (i=0, j=strlen(s)-1; i<j; i++, j--)
{
c = s[i];
s[i] = s[j];
s[j] = c;
}
} /* end of kr_itoa */
/*=====================================================================
Locate the directory, file name and extension in a file name
========================================================================*/
struct split_name *split_names(filename)
char *filename;
{
struct split_name *new;
int i, ext_len;
ext_len = 0;
new = (struct split_name *) malloc(sizeof(struct split_name));
new->dir_len=new->file_len=new->name_len=0;
i = strlen(filename);
/*------- Read the file name backwards ---------------*/
while (i>=0 && (!ext_len || !new->dir_len))
{
/*--- Last period in string => file extension ----*/
if (filename[i] == '.') ext_len = strlen(filename)-i;
/*--- Last slash in string => directory -----------*/
if (filename[i] == '/' && new->dir_len == 0) new->dir_len = i+1;
/*--- Last colon and no slash after it => DOS directory -----*/
/* if (filename[i] == ':' && new->dir_len == 0) new->dir_len = i+1; */
i--;
}
new->file_len = strlen(filename)-new->dir_len;
new->name_len = new->file_len - ext_len;
return(new);
}
/*========================================================================
dir_dos(): DOS code to get name of directory from line and
create it if necessary
===========================================================================*/
/*char *dir_dos(line)
char *line;
{
char tname[FNAMELEN], mem[MAXLINE], pros[FNAMELEN], *ptr;
char filename[FNAMELEN];
int test;
FILE *ftmp;
pros[0] = '\0';
if (line[0] != '>' &&
(strstr(line, "\\") != NULL || strstr(line, ":") != NULL) )
{
ptr = strtok(line, "\n\r");
strcpy(pros, ptr);
if (pros[strlen(pros)-1] != '\\') strcat(pros, "\\");
}
*/
/*-------------------Create the directory ---------------------------------*/
/*
if (strlen(pros))
{
tmpnam(tname);
strcpy(filename, pros);
strcat(filename, tname);
if ( (ftmp=fopen(filename, "w"))== NULL)
{
strcpy(tname, pros);
tname[strlen(pros)-1] = '\0';
sprintf(mem, "md %s", tname);
test = system(mem);
if (test == 0) printf("\nCreated directory %s", tname);
else
{
printf("\nUnable to create directory %s", tname);
printf("\nProtein files will be placed in current directory");
pros[0] = '\0';
}
}
else
{
fclose(ftmp);
unlink(filename);
}
}
return(pros);
}
*/
/*=======================================================================
dir_unix(): UNIX code to get name of directory from line and
create it if necessary
==========================================================================*/
char *dir_unix(line)
char *line;
{
/* pros changed to static local variable which, who's address can be
* returned */
char tname[FNAMELEN], mem[MAXLINE], *ptr;
static char pros[FNAMELEN];
int test;
DIR *dp;
pros[0] = '\0';
if (line[0] != '>' && (strstr(line, "/") != NULL) )
{
ptr = strtok(line, "\n\r");
strcpy(pros, ptr);
if (pros[strlen(pros)-1] != '/') strcat(pros, "/");
}
/*-----------------Create the directory ---------------------------------*/
if (strlen(pros))
{
strcpy(tname, pros);
tname[strlen(pros)-1] = '\0';
sprintf(mem, "mkdir %s", tname);
if ((dp=opendir(tname))==NULL)
{
test=system(mem);
if (test == 0) printf("\nCreated directory %s\n", tname);
else
{
printf("\nUnable to create directory %s", tname);
printf("\nProtein files will be placed in current directory\n");
pros[0] = '\0';
}
}
}
return(pros);
} /* end of dir_unix */
/*======================================================================
Create & intialize a db_id structure
========================================================================*/
struct db_id *makedbid()
{
struct db_id *new;
new = (struct db_id *) malloc (sizeof(struct db_id));
new->entry[0] = new->full_entry[0] = '\0';
new->ps[0] = '\0';
new->info[0] = '\0';
new->len = 0;
new->rank = new->score = 0;
new->lst = NO;
new->found = NO;
new->block = NO;
new->frag = NO;
new->search = NO;
new->pvalue = (double) 0.0;
new->next = NULL;
new->prior = NULL;
return(new);
} /* end of makedbid */
/*======================================================================
get_ids() reads a .lis or .lst file & inserts the sequences
found in it into a list sorted by sequence name.
========================================================================*/
int get_ids(flis, ids)
FILE *flis;
struct db_id *ids;
{
char line[MAXLINE], ctemp[20], *ptr;
struct db_id *id, *last, *new;
int len, nids, i, bar;
nids = 0;
while(!feof(flis) && fgets(line, MAXLINE, flis) != NULL)
{ /* skip over title or directory lines */
if (strlen(line) &&
line[0] != '>' && strstr(line, "/") == NULL &&
strstr(line,"\\") == NULL && strstr(line, ":") == NULL)
{
nids += 1;
new = makedbid();
/*----- Copy up to the first space or carriage return ------------*/
len = strcspn(line, " \t\r\n");
if (len > 2*SNAMELEN) len = 2*SNAMELEN;
strncpy(new->full_entry, line, len); new->full_entry[len-1] = '\0';
if (len > SNAMELEN) len = SNAMELEN;
strncpy(new->entry, line, len); new->entry[len] = '\0';
/* Only want max of two parts in id->entry */
bar=NO; i=0;
for (i=0; i<len; i++)
{
if (new->entry[i] == '|')
{
if (!bar) { bar=YES; }
else { new->entry[i] = '\0'; i = len; }
}
}
last = ids; id = ids->next;
/*-------- Get any other information on the .lis file line --------*/
if (strstr(line, "FRAGMENT") != NULL) new->frag = YES;
if (strstr(line, "BLOCK") != NULL) new->block = YES;
if (strstr(line, "LST") != NULL) new->lst = YES;
ptr = strstr(line, "PS=");
if (ptr != NULL)
{
strncpy(new->ps, ptr+3, 1); new->ps[1] = '\0';
if (strcmp(new->ps, "P") == 0) new->frag = YES;
}
ptr = strstr(line, "LENGTH=");
if (ptr != NULL)
{
len = strcspn(ptr+7, " \t\r\n");
if (len > 0)
{
strncpy(ctemp, ptr+7, len); ctemp[len] = '\0';
new->len = atoi(ctemp);
}
}
/*------ Insert id into a sorted list ----------------------------*/
while (id != NULL && id->entry != NULL &&
strcmp(id->entry, new->entry) < 0)
{
last = id;
id = id->next;
}
new->prior = last;
new->next = id;
last->next = new;
if (id != NULL) id->prior = new;
new = NULL;
}
}
return(nids);
} /* end of get_ids */
/*====================================================================
See if a an entry name is in a list of entries
======================================================================*/
struct db_id *check_entry(ids, entry)
struct db_id *ids;
char *entry;
{
struct db_id *id;
int i, tot, bar, len;
char *ptr, idtemp[SNAMELEN*6 + 6], dbtemp[SNAMELEN*6 + 6];
char ctemp[SNAMELEN*6 + 6];
char idlist[10][SNAMELEN*6 + 6];
id = ids->next;
while (id != NULL)
{
if (id->found == NO)
{
if (strcmp(id->entry, "-") == 0) /* just take the first sequence */
{
return(id);
}
else
{
/* Store the id names because can't use strtok
for two things simultaneously */
strcpy(idtemp, id->entry);
tot = 0;
ptr = strtok(idtemp, "| \0\r\n\t");
while(ptr != NULL)
{
if (tot < 10) strcpy(idlist[tot++], ptr);
ptr = strtok(NULL, "| \0\r\n\t");
}
len = strlen(entry);
if (len > SNAMELEN*6) len = SNAMELEN*6;
strncpy(dbtemp, entry, len); dbtemp[len] = '\0';
ptr = strtok(dbtemp, "| \0\r\n\t");
while(ptr != NULL)
{
for (i=0; i< tot; i++)
{
if (strcmp(ptr, idlist[i]) == 0)
{
strncpy(ctemp, entry, len); ctemp[len] = '\0';
/* Only want max of two parts in id->entry */
bar=NO; i=0;
for (i=0; i<strlen(ctemp); i++)
{
if (ctemp[i] == '|')
{
if (!bar) { bar=YES; }
else { ctemp[i] = '\0'; i = len; }
}
}
strcpy(id->full_entry, ctemp);
return(id);
}
}
ptr = strtok(NULL, "| \0\r\n\t");
}
}
}
id = id->next;
}
return(NULL);
} /* end of check_entry */
|