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115 lines
3.1 KiB
C
115 lines
3.1 KiB
C
#include "stride.h"
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void Helix(CHAIN **Chain, int Cn, HBOND **HBond, COMMAND *Cmd, float **PhiPsiMap)
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{
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int BondNumb, i;
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float *Prob, CONST;
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RESIDUE **r;
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CONST = 1+Cmd->C1_H;
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Prob = (float *)ckalloc(MAX_RES*sizeof(float));
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for( i=0; i<Chain[Cn]->NRes; i++ )
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Prob[i] = 0.0;
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for( i=0; i<Chain[Cn]->NRes-5; i++ ) {
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r = &Chain[Cn]->Rsd[i];
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if( r[0]->Prop->PhiZn != ERR && r[0]->Prop->PsiZn != ERR &&
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r[1]->Prop->PhiZn != ERR && r[1]->Prop->PsiZn != ERR &&
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r[2]->Prop->PhiZn != ERR && r[2]->Prop->PsiZn != ERR &&
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r[3]->Prop->PhiZn != ERR && r[3]->Prop->PsiZn != ERR &&
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r[4]->Prop->PhiZn != ERR && r[4]->Prop->PsiZn != ERR ) {
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if( (BondNumb = FindPolInt(HBond,r[4],r[0])) != ERR ) {
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Prob[i] = HBond[BondNumb]->Energy*(CONST+Cmd->C2_H*
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0.5*(PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn]+
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PhiPsiMap[r[4]->Prop->PhiZn][r[4]->Prop->PsiZn]));
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}
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}
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}
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for( i=0; i<Chain[Cn]->NRes-5; i++ ) {
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if( Prob[i] < Cmd->Treshold_H1 && Prob[i+1] < Cmd->Treshold_H1 ) {
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r = &Chain[Cn]->Rsd[i];
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r[1]->Prop->Asn = 'H';
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r[2]->Prop->Asn = 'H';
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r[3]->Prop->Asn = 'H';
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r[4]->Prop->Asn = 'H';
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if( r[0]->Prop->PhiZn!= ERR && r[0]->Prop->PsiZn != ERR &&
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PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn] > Cmd->Treshold_H3 )
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r[0]->Prop->Asn = 'H';
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if( r[5]->Prop->PhiZn != ERR && r[5]->Prop->PsiZn != ERR &&
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PhiPsiMap[r[5]->Prop->PhiZn][r[5]->Prop->PsiZn] > Cmd->Treshold_H4 )
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r[5]->Prop->Asn = 'H';
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}
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}
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for( i=0; i<Chain[Cn]->NRes-4; i++ ) {
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r = &Chain[Cn]->Rsd[i];
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if( FindBnd(HBond,r[3],r[0]) != ERR && FindBnd(HBond,r[4],r[1]) != ERR &&
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/*************************** This should be improved **************************/
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( (r[1]->Prop->Asn != 'H' && r[2]->Prop->Asn != 'H') ||
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(r[2]->Prop->Asn != 'H' && r[3]->Prop->Asn != 'H') ) )
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/******************************************************************************/
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{
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r[1]->Prop->Asn = 'G';
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r[2]->Prop->Asn = 'G';
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r[3]->Prop->Asn = 'G';
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}
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}
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for( i=0; i<Chain[Cn]->NRes-6; i++ ) {
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r = &Chain[Cn]->Rsd[i];
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if( FindBnd(HBond,r[5],r[0]) != ERR && FindBnd(HBond,r[6],r[1]) != ERR &&
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r[1]->Prop->Asn == 'C' && r[2]->Prop->Asn == 'C' &&
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r[3]->Prop->Asn == 'C' && r[4]->Prop->Asn == 'C' &&
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r[5]->Prop->Asn == 'C' ) {
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r[1]->Prop->Asn = 'I';
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r[2]->Prop->Asn = 'I';
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r[3]->Prop->Asn = 'I';
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r[4]->Prop->Asn = 'I';
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r[5]->Prop->Asn = 'I';
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}
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}
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if( Cmd->Info ) {
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fprintf(stdout,"%s%c\n",Chain[Cn]->File,Chain[Cn]->Id);
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for( i=0; i<Chain[Cn]->NRes-4; i++ ) {
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r = &Chain[Cn]->Rsd[i];
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if( r[0]->Prop->PhiZn != ERR && r[0]->Prop->PsiZn != ERR &&
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r[4]->Prop->PhiZn != ERR && r[4]->Prop->PsiZn != ERR ) {
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fprintf(stdout,"%s (%d) %c %10.7f %8.5f %8.5f | %4d %4d\n",
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r[0]->PDB_ResNumb,i,r[0]->Prop->Asn,Prob[i],
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PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn],
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PhiPsiMap[r[4]->Prop->PhiZn][r[4]->Prop->PsiZn],
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r[4]->Prop->PhiZn,r[4]->Prop->PsiZn);
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}
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}
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}
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free(Prob);
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}
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