7
#define USE_PENALTY_EX 1
12
static float singleribosumscore( int n1, int n2, char **s1, char **s2, double *eff1, double *eff2, int p1, int p2 )
19
for( i=0; i<n1; i++ ) for( j=0; j<n2; j++ )
21
code1 = amino_n[(int)s1[i][p1]];
22
if( code1 > 3 ) code1 = 36;
23
code2 = amino_n[(int)s2[j][p2]];
24
if( code2 > 3 ) code2 = 36;
26
// fprintf( stderr, "'l'%c-%c: %f\n", s1[i][p1], s2[j][p2], (float)ribosumdis[code1][code2] );
28
val += (float)ribosumdis[code1][code2] * eff1[i] * eff2[j];
32
static float pairedribosumscore53( int n1, int n2, char **s1, char **s2, double *eff1, double *eff2, int p1, int p2, int c1, int c2 )
36
int code1o, code1u, code2o, code2u, code1, code2;
39
for( i=0; i<n1; i++ ) for( j=0; j<n2; j++ )
41
code1o = amino_n[(int)s1[i][p1]];
42
code1u = amino_n[(int)s1[i][c1]];
43
if( code1o > 3 ) code1 = code1o = 36;
44
else if( code1u > 3 ) code1 = 36;
45
else code1 = 4 + code1o * 4 + code1u;
47
code2o = amino_n[(int)s2[j][p2]];
48
code2u = amino_n[(int)s2[j][c2]];
49
if( code2o > 3 ) code2 = code1o = 36;
50
else if( code2u > 3 ) code2 = 36;
51
else code2 = 4 + code2o * 4 + code2u;
54
// fprintf( stderr, "%c%c-%c%c: %f\n", s1[i][p1], s1[i][c1], s2[j][p2], s2[j][c2], (float)ribosumdis[code1][code2] );
56
if( code1 == 36 || code2 == 36 )
57
val += (float)n_dis[code1o][code2o] * eff1[i] * eff2[j];
59
val += (float)ribosumdis[code1][code2] * eff1[i] * eff2[j];
64
static float pairedribosumscore35( int n1, int n2, char **s1, char **s2, double *eff1, double *eff2, int p1, int p2, int c1, int c2 )
68
int code1o, code1u, code2o, code2u, code1, code2;
71
for( i=0; i<n1; i++ ) for( j=0; j<n2; j++ )
73
code1o = amino_n[(int)s1[i][p1]];
74
code1u = amino_n[(int)s1[i][c1]];
75
if( code1o > 3 ) code1 = code1o = 36;
76
else if( code1u > 3 ) code1 = 36;
77
else code1 = 4 + code1u * 4 + code1o;
79
code2o = amino_n[(int)s2[j][p2]];
80
code2u = amino_n[(int)s2[j][c2]];
81
if( code2o > 3 ) code2 = code1o = 36;
82
else if( code2u > 3 ) code2 = 36;
83
else code2 = 4 + code2u * 4 + code2o;
86
// fprintf( stderr, "%c%c-%c%c: %f\n", s1[i][p1], s1[i][c1], s2[j][p2], s2[j][c2], (float)ribosumdis[code1][code2] );
88
if( code1 == 36 || code2 == 36 )
89
val += (float)n_dis[code1o][code2o] * eff1[i] * eff2[j];
91
val += (float)ribosumdis[code1][code2] * eff1[i] * eff2[j];
97
static void mccaskillextract( char **seq, char **nogap, int nseq, RNApair **pairprob, RNApair ***single, int **sgapmap, double *eff )
102
int left, right, adpos;
104
static TLS int *pairnum;
107
lgth = strlen( seq[0] );
108
pairnum = calloc( lgth, sizeof( int ) );
109
for( i=0; i<lgth; i++ ) pairnum[i] = 0;
111
for( i=0; i<nseq; i++ )
113
nogaplgth = strlen( nogap[i] );
114
for( j=0; j<nogaplgth; j++ ) for( pt=single[i][j]; pt->bestpos!=-1; pt++ )
116
left = sgapmap[i][j];
117
right = sgapmap[i][pt->bestpos];
118
prob = pt->bestscore;
121
for( pt2=pairprob[left]; pt2->bestpos!=-1; pt2++ )
122
if( pt2->bestpos == right ) break;
124
// fprintf( stderr, "i,j=%d,%d, left=%d, right=%d, pt=%d, pt2->bestpos = %d\n", i, j, left, right, pt-single[i][j], pt2->bestpos );
125
if( pt2->bestpos == -1 )
127
pairprob[left] = (RNApair *)realloc( pairprob[left], (pairnum[left]+2) * sizeof( RNApair ) );
128
adpos = pairnum[left];
130
pairprob[left][adpos].bestscore = 0.0;
131
pairprob[left][adpos].bestpos = right;
132
pairprob[left][adpos+1].bestscore = -1.0;
133
pairprob[left][adpos+1].bestpos = -1;
134
pt2 = pairprob[left]+adpos;
137
adpos = pt2-pairprob[left];
139
pt2->bestscore += prob * eff[i];
141
if( pt2->bestpos != right )
143
fprintf( stderr, "okashii!\n" );
146
// fprintf( stderr, "adding %d-%d, %f\n", left, right, prob );
147
// fprintf( stderr, "pairprob[0][0].bestpos=%d\n", pairprob[0][0].bestpos );
148
// fprintf( stderr, "pairprob[0][0].bestscore=%f\n", pairprob[0][0].bestscore );
152
// fprintf( stderr, "before taikakuka\n" );
153
for( i=0; i<lgth; i++ ) for( j=0; j<pairnum[i]; j++ )
155
if( pairprob[i][j].bestpos > -1 )
157
// pairprob[i][j].bestscore /= (float)nseq;
158
// fprintf( stderr, "pair of %d = %d (%f) %c:%c\n", i, pairprob[i][j].bestpos, pairprob[i][j].bestscore, seq[0][i], seq[0][pairprob[i][j].bestpos] );
163
for( i=0; i<lgth; i++ ) for( j=0; j<pairnum[i]; j++ )
165
right=pairprob[i][j].bestpos;
166
if( right < i ) continue;
167
fprintf( stderr, "no%d-%d, adding %d -> %d\n", i, j, right, i );
168
pairprob[right] = (RNApair *)realloc( pairprob[right], (pairnum[right]+2) * sizeof( RNApair ) );
169
pairprob[right][pairnum[right]].bestscore = pairprob[i][j].bestscore;
170
pairprob[right][pairnum[right]].bestpos = i;
172
pairprob[right][pairnum[right]].bestscore = -1.0;
173
pairprob[right][pairnum[right]].bestpos = -1;
182
void rnaalifoldcall( char **seq, int nseq, RNApair **pairprob )
186
static TLS int *order = NULL;
187
static TLS char **name = NULL;
190
int left, right, dumm;
193
static TLS char fnamein[100];
194
static TLS char cmd[1000];
195
static TLS int *pairnum;
197
lgth = strlen( seq[0] );
201
sprintf( fnamein, "/tmp/_rnaalifoldin.%d", pid );
202
order = AllocateIntVec( njob );
203
name = AllocateCharMtx( njob, 10 );
204
for( i=0; i<njob; i++ )
207
sprintf( name[i], "seq%d", i );
210
pairnum = calloc( lgth, sizeof( int ) );
211
for( i=0; i<lgth; i++ ) pairnum[i] = 0;
213
fp = fopen( fnamein, "w" );
216
fprintf( stderr, "Cannot open /tmp/_rnaalifoldin\n" );
219
clustalout_pointer( fp, nseq, lgth, seq, name, NULL, NULL, order, 15 );
222
sprintf( cmd, "RNAalifold -p %s", fnamein );
225
fp = fopen( "alifold.out", "r" );
228
fprintf( stderr, "Cannot open /tmp/_rnaalifoldin\n" );
233
for( i=0; i<lgth; i++ ) // atode kesu
235
pairprob[i] = (RNApair *)realloc( pairprob[i], (2) * sizeof( RNApair ) ); // atode kesu
236
pairprob[i][1].bestscore = -1.0;
237
pairprob[i][1].bestpos = -1;
243
fgets( gett, 999, fp );
244
if( gett[0] == '(' ) break;
245
if( gett[0] == '{' ) break;
246
if( gett[0] == '.' ) break;
247
if( gett[0] == ',' ) break;
248
if( gett[0] != ' ' ) continue;
250
sscanf( gett, "%d %d %d %f", &left, &right, &dumm, &prob );
256
if( prob > 50.0 && prob > pairprob[left][0].bestscore )
258
pairprob[left][0].bestscore = prob;
259
pairprob[left][0].bestpos = right;
263
pairprob[left] = (RNApair *)realloc( pairprob[left], (pairnum[left]+2) * sizeof( RNApair ) );
264
pairprob[left][pairnum[left]].bestscore = prob / 100.0;
265
pairprob[left][pairnum[left]].bestpos = right;
267
pairprob[left][pairnum[left]].bestscore = -1.0;
268
pairprob[left][pairnum[left]].bestpos = -1;
269
fprintf( stderr, "%d-%d, %f\n", left, right, prob );
271
pairprob[right] = (RNApair *)realloc( pairprob[right], (pairnum[right]+2) * sizeof( RNApair ) );
272
pairprob[right][pairnum[right]].bestscore = prob / 100.0;
273
pairprob[right][pairnum[right]].bestpos = left;
275
pairprob[right][pairnum[right]].bestscore = -1.0;
276
pairprob[right][pairnum[right]].bestpos = -1;
277
fprintf( stderr, "%d-%d, %f\n", left, right, prob );
282
sprintf( cmd, "rm -f %s", fnamein );
285
for( i=0; i<lgth; i++ )
287
if( (right=pairprob[i][0].bestpos) > -1 )
289
pairprob[right][0].bestpos = i;
290
pairprob[right][0].bestscore = pairprob[i][0].bestscore;
295
for( i=0; i<lgth; i++ ) // atode kesu
296
if( pairprob[i][0].bestscore > -1 ) pairprob[i][0].bestscore = 1.0; // atode kesu
299
// fprintf( stderr, "after taikakuka in rnaalifoldcall\n" );
300
// for( i=0; i<lgth; i++ )
302
// fprintf( stderr, "pair of %d = %d (%f) %c:%c\n", i, pairprob[i][0].bestpos, pairprob[i][0].bestscore, seq[0][i], seq[0][pairprob[i][0].bestpos] );
309
static void utot( int n, int l, char **s )
316
if ( s[j][i] == 'a' ) s[j][i] = 'a';
317
else if( s[j][i] == 't' ) s[j][i] = 't';
318
else if( s[j][i] == 'u' ) s[j][i] = 't';
319
else if( s[j][i] == 'g' ) s[j][i] = 'g';
320
else if( s[j][i] == 'c' ) s[j][i] = 'c';
321
else if( s[j][i] == '-' ) s[j][i] = '-';
328
void foldrna( int nseq1, int nseq2, char **seq1, char **seq2, double *eff1, double *eff2, RNApair ***grouprna1, RNApair ***grouprna2, float **impmtx, int *gapmap1, int *gapmap2, RNApair *additionalpair )
334
static TLS char **useq1, **useq2;
335
static TLS char **oseq1, **oseq2, **oseq1r, **oseq2r, *odir1, *odir2;
336
static TLS RNApair **pairprob1, **pairprob2;
337
static TLS RNApair *pairpt1, *pairpt2;
338
int lgth1 = strlen( seq1[0] );
339
int lgth2 = strlen( seq2[0] );
340
static TLS float **impmtx2;
341
static TLS float **map;
344
int **sgapmap1, **sgapmap2;
349
// fprintf( stderr, "nseq1=%d, lgth1=%d\n", nseq1, lgth1 );
350
useq1 = AllocateCharMtx( nseq1, lgth1+10 );
351
useq2 = AllocateCharMtx( nseq2, lgth2+10 );
352
oseq1 = AllocateCharMtx( nseq1, lgth1+10 );
353
oseq2 = AllocateCharMtx( nseq2, lgth2+10 );
354
oseq1r = AllocateCharMtx( nseq1, lgth1+10 );
355
oseq2r = AllocateCharMtx( nseq2, lgth2+10 );
356
odir1 = AllocateCharVec( lgth1+10 );
357
odir2 = AllocateCharVec( lgth2+10 );
358
sgapmap1 = AllocateIntMtx( nseq1, lgth1+1 );
359
sgapmap2 = AllocateIntMtx( nseq2, lgth2+1 );
360
// nogapdum = AllocateCharVec( MAX( lgth1, lgth2 ) );
361
pairprob1 = (RNApair **)calloc( lgth1, sizeof( RNApair *) );
362
pairprob2 = (RNApair **)calloc( lgth2, sizeof( RNApair *) );
363
map = AllocateFloatMtx( lgth1, lgth2 );
364
impmtx2 = AllocateFloatMtx( lgth1, lgth2 );
365
tbppmtx = AllocateFloatMtx( lgth1, lgth2 );
367
for( i=0; i<nseq1; i++ ) strcpy( useq1[i], seq1[i] );
368
for( i=0; i<nseq2; i++ ) strcpy( useq2[i], seq2[i] );
369
for( i=0; i<nseq1; i++ ) strcpy( oseq1[i], seq1[i] );
370
for( i=0; i<nseq2; i++ ) strcpy( oseq2[i], seq2[i] );
372
for( i=0; i<nseq1; i++ ) commongappick_record( 1, useq1+i, sgapmap1[i] );
373
for( i=0; i<nseq2; i++ ) commongappick_record( 1, useq2+i, sgapmap2[i] );
375
for( i=0; i<lgth1; i++ )
377
pairprob1[i] = (RNApair *)calloc( 1, sizeof( RNApair ) );
378
pairprob1[i][0].bestpos = -1;
379
pairprob1[i][0].bestscore = -1;
381
for( i=0; i<lgth2; i++ )
383
pairprob2[i] = (RNApair *)calloc( 1, sizeof( RNApair ) );
384
pairprob2[i][0].bestpos = -1;
385
pairprob2[i][0].bestscore = -1;
388
utot( nseq1, lgth1, oseq1 );
389
utot( nseq2, lgth2, oseq2 );
391
// fprintf( stderr, "folding group1\n" );
392
// rnalocal( oseq1, useq1, eff1, eff1, nseq1, nseq1, lgth1+10, pair1 );
394
/* base-pairing probability of group 1 */
395
if( rnaprediction == 'r' )
396
rnaalifoldcall( oseq1, nseq1, pairprob1 );
398
mccaskillextract( oseq1, useq1, nseq1, pairprob1, grouprna1, sgapmap1, eff1 );
401
// fprintf( stderr, "folding group2\n" );
402
// rnalocal( oseq2, useq2, eff2, eff2, nseq2, nseq2, lgth2+10, pair2 );
404
/* base-pairing probability of group 2 */
405
if( rnaprediction == 'r' )
406
rnaalifoldcall( oseq2, nseq2, pairprob2 );
408
mccaskillextract( oseq2, useq2, nseq2, pairprob2, grouprna2, sgapmap2, eff2 );
413
makerseq( oseq1, oseq1r, odir1, pairprob1, nseq1, lgth1 );
414
makerseq( oseq2, oseq2r, odir2, pairprob2, nseq2, lgth2 );
416
fprintf( stderr, "%s\n", odir2 );
418
for( i=0; i<nseq1; i++ )
420
fprintf( stdout, ">ori\n%s\n", oseq1[0] );
421
fprintf( stdout, ">rev\n%s\n", oseq1r[0] );
425
/* similarity score */
426
Lalignmm_hmout( oseq1, oseq2, eff1, eff2, nseq1, nseq2, 10000, NULL, NULL, NULL, NULL, map );
430
if( RNAscoremtx == 'n' )
432
for( i=0; i<lgth1; i++ ) for( j=0; j<lgth2; j++ )
434
// impmtx2[i][j] = osoiaveragescore( nseq1, nseq2, oseq1, oseq2, eff1, eff2, i, j ) * consweight_multi;
438
else if( RNAscoremtx == 'r' )
440
for( i=0; i<lgth1; i++ ) for( j=0; j<lgth2; j++ )
445
for( i=0; i<lgth1; i++ ) for( pairpt1=pairprob1[i]; pairpt1->bestpos!=-1; pairpt1++ )
447
for( j=0; j<lgth2; j++ ) for( pairpt2=pairprob2[j]; pairpt2->bestpos!=-1; pairpt2++ )
449
uido = pairpt1->bestpos;
450
ujdo = pairpt2->bestpos;
451
prob = pairpt1->bestscore * pairpt2->bestscore;
452
if( uido > -1 && ujdo > -1 )
454
if( uido > i && j > ujdo )
456
impmtx2[i][j] += prob * pairedribosumscore53( nseq1, nseq2, oseq1, oseq2, eff1, eff2, i, j, uido, ujdo ) * consweight_multi;
457
tbppmtx[i][j] -= prob;
459
else if( i < uido && j < ujdo )
461
impmtx2[i][j] += prob * pairedribosumscore35( nseq1, nseq2, oseq1, oseq2, eff1, eff2, i, j, uido, ujdo ) * consweight_multi;
462
tbppmtx[i][j] -= prob;
469
for( i=0; i<lgth1; i++ )
471
for( j=0; j<lgth2; j++ )
473
impmtx2[i][j] += tbppmtx[i][j] * singleribosumscore( nseq1, nseq2, oseq1, oseq2, eff1, eff2, i, j ) * consweight_multi;
479
/* four-way consistency */
481
for( i=0; i<lgth1; i++ ) for( pairpt1=pairprob1[i]; pairpt1->bestpos!=-1; pairpt1++ )
484
// if( pairprob1[i] == NULL ) continue;
486
for( j=0; j<lgth2; j++ ) for( pairpt2=pairprob2[j]; pairpt2->bestpos!=-1; pairpt2++ )
488
// fprintf( stderr, "i=%d, j=%d, pn1=%d, pn2=%d\n", i, j, pairpt1-pairprob1[i], pairpt2-pairprob2[j] );
489
// if( pairprob2[j] == NULL ) continue;
491
uido = pairpt1->bestpos;
492
ujdo = pairpt2->bestpos;
493
prob = pairpt1->bestscore * pairpt2->bestscore;
495
// fprintf( stderr, "i=%d->uido=%d, j=%d->ujdo=%d\n", i, uido, j, ujdo );
497
// fprintf( stderr, "impmtx2[%d][%d] = %f\n", i, j, impmtx2[i][j] );
499
// if( i < uido && j > ujdo ) continue;
500
// if( i > uido && j < ujdo ) continue;
503
// posdistj = abs( ujdo-j );
505
// if( uido > -1 && ujdo > -1 )
506
if( uido > -1 && ujdo > -1 && ( ( i > uido && j > ujdo ) || ( i < uido && j < ujdo ) ) )
509
impmtx2[i][j] += MAX( 0, map[uido][ujdo] ) * consweight_rna * 600 * prob; // osoi
515
for( i=0; i<lgth1; i++ ) for( j=0; j<lgth2; j++ )
517
impmtx[i][j] += impmtx2[i][j];
518
// fprintf( stderr, "fastathreshold=%f, consweight_multi=%f, consweight_rna=%f\n", fastathreshold, consweight_multi, consweight_rna );
519
// impmtx[i][j] *= 0.5;
522
// impmtx[0][0] += 10000.0;
523
// impmtx[lgth1-1][lgth2-1] += 10000.0;
528
fprintf( stdout, "#impmtx2 = \n" );
529
for( i=0; i<lgth1; i++ )
531
for( j=0; j<lgth2; j++ )
533
fprintf( stdout, "%d %d %f\n", i, j, impmtx2[i][j] );
535
fprintf( stdout, "\n" );
541
FreeCharMtx( useq1 );
542
FreeCharMtx( useq2 );
543
FreeCharMtx( oseq1 );
544
FreeCharMtx( oseq2 );
545
FreeCharMtx( oseq1r );
546
FreeCharMtx( oseq2r );
549
FreeFloatMtx( impmtx2 );
551
FreeIntMtx( sgapmap1 );
552
FreeIntMtx( sgapmap2 );
553
FreeFloatMtx( tbppmtx );
555
for( i=0; i<lgth1; i++ ) free( pairprob1[i] );
556
for( i=0; i<lgth2; i++ ) free( pairprob2[i] );