You cannot select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
73 lines
2.1 KiB
C
73 lines
2.1 KiB
C
#include "stride.h"
|
|
|
|
int MolScript(CHAIN **Chain, int NChain, COMMAND *Cmd)
|
|
{
|
|
|
|
int HelixBound[MAX_ASSIGN][2], SheetBound[MAX_ASSIGN][2], CoilBound[MAX_ASSIGN][2];
|
|
int NHelix, NSheet, NCoil, i, Cn;
|
|
char *Asn;
|
|
FILE *fi;
|
|
|
|
if( !(fi = fopen(Cmd->MolScriptFile,"w")) )
|
|
return(escape(FAILURE,"\nCan not open molscript file %s\n\n",Cmd->MolScriptFile));
|
|
|
|
fprintf(fi,"plot\n");
|
|
fprintf(fi,"read mol \"%s\";\n",Chain[0]->File);
|
|
fprintf(fi,"transform atom * by centre position in amino-acids\n");
|
|
fprintf(fi,"by rotation z 0.0 \n");
|
|
fprintf(fi,"by rotation y -260.0 \n");
|
|
fprintf(fi,"by rotation x -40.0;\n");
|
|
|
|
for( Cn=0; Cn<NChain; Cn++ ) {
|
|
|
|
if( !Chain[Cn]->Valid )
|
|
continue;
|
|
|
|
Asn = (char *)ckalloc(Chain[Cn]->NRes*sizeof(char));
|
|
|
|
ExtractAsn(Chain,Cn,Asn);
|
|
for( i=0; i<Chain[Cn]->NRes; i++ )
|
|
if( Asn[i] != 'H' && Asn[i] != 'E' )
|
|
Asn[i] = 'C';
|
|
|
|
NHelix = Boundaries(Asn,Chain[Cn]->NRes,'H',HelixBound);
|
|
NSheet = Boundaries(Asn,Chain[Cn]->NRes,'E',SheetBound);
|
|
NCoil = Boundaries(Asn,Chain[Cn]->NRes,'C',CoilBound);
|
|
|
|
free(Asn);
|
|
|
|
for( i=0; i<NSheet; i++ )
|
|
if( SheetBound[i][1] != Chain[Cn]->NRes-1 )
|
|
SheetBound[i][1]++;
|
|
for( i=0; i<NHelix; i++ )
|
|
if( HelixBound[i][1] != Chain[Cn]->NRes-1 )
|
|
HelixBound[i][1]++;
|
|
for( i=0; i<NCoil; i++ )
|
|
if( CoilBound[i][1] != Chain[Cn]->NRes-1 )
|
|
CoilBound[i][1]++;
|
|
|
|
for( i=0; i<NHelix; i++ )
|
|
fprintf(fi,"helix from %c%s to %c%s;\n",
|
|
Chain[Cn]->Id,Chain[Cn]->Rsd[HelixBound[i][0]]->PDB_ResNumb,
|
|
Chain[Cn]->Id,Chain[Cn]->Rsd[HelixBound[i][1]]->PDB_ResNumb);
|
|
|
|
for( i=0; i<NSheet; i++ )
|
|
fprintf(fi,"strand from %c%s to %c%s;\n",
|
|
Chain[Cn]->Id,Chain[Cn]->Rsd[SheetBound[i][0]]->PDB_ResNumb,
|
|
Chain[Cn]->Id,Chain[Cn]->Rsd[SheetBound[i][1]]->PDB_ResNumb);
|
|
|
|
for( i=0; i<NCoil; i++ )
|
|
fprintf(fi,"coil from %c%s to %c%s;\n",
|
|
Chain[Cn]->Id,Chain[Cn]->Rsd[CoilBound[i][0]]->PDB_ResNumb,
|
|
Chain[Cn]->Id,Chain[Cn]->Rsd[CoilBound[i][1]]->PDB_ResNumb);
|
|
}
|
|
|
|
fprintf(fi,"end_plot\n");
|
|
fclose(fi);
|
|
|
|
return(SUCCESS);
|
|
}
|
|
|
|
|
|
|