89 lines
3 KiB
C
89 lines
3 KiB
C
/*
|
|
* Copyright (C) 1992-1994 Dmitrij Frishman <d.frishman at wzw.tum.de>
|
|
*
|
|
* Permission is hereby granted, free of charge, to any person obtaining a copy
|
|
* of this software and associated documentation files (the "Software"), to deal
|
|
* in the Software without restriction, including without limitation the rights
|
|
* to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
|
|
* copies of the Software, and to permit persons to whom the Software is
|
|
* furnished to do so, subject to the following conditions:
|
|
*
|
|
* The above copyright notice and this permission notice shall be included in
|
|
* all copies or substantial portions of the Software.
|
|
*
|
|
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
|
|
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
|
|
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
|
|
* AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
|
|
* LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
|
|
* OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
|
|
* THE SOFTWARE.
|
|
*/
|
|
|
|
|
|
#include "stride.h"
|
|
#define CO_DIST 6.0
|
|
|
|
void ContactOrder(CHAIN **Chain, int NChain, COMMAND *Cmd )
|
|
{
|
|
|
|
register int Res1, Res2, At1, At2;
|
|
int Cn, From, To, NumberOfContacts;
|
|
char PDB_Start[RES_FIELD], PDB_End[RES_FIELD];
|
|
double CO;
|
|
|
|
for( Cn=0; Cn<NChain; Cn++ ) {
|
|
|
|
if( !Chain[Cn]->Valid )
|
|
continue;
|
|
NumberOfContacts = 0;
|
|
CO = 0.0;
|
|
if( !strcmp(Cmd->FirstResidue,"") ) {
|
|
From = 0;
|
|
strcpy(PDB_Start,Chain[Cn]->Rsd[0]->PDB_ResNumb);
|
|
}
|
|
else {
|
|
if( !PdbN2SeqN(Chain[Cn],Cmd->FirstResidue,&From) ) {
|
|
fprintf(stderr,"Residue %s does not exist in %s chain %c\n",
|
|
Cmd->FirstResidue,Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id));
|
|
exit(1);
|
|
}
|
|
strcpy(PDB_Start,Cmd->FirstResidue);
|
|
}
|
|
if( !strcmp(Cmd->LastResidue,"") ) {
|
|
To = Chain[Cn]->NRes;
|
|
strcpy(PDB_End,Chain[Cn]->Rsd[Chain[Cn]->NRes-1]->PDB_ResNumb);
|
|
}
|
|
else {
|
|
if( !PdbN2SeqN(Chain[Cn],Cmd->LastResidue,&To) ) {
|
|
fprintf(stderr,"Residue %s does not exist in %s chain %c\n",
|
|
Cmd->LastResidue,Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id));
|
|
exit(1);
|
|
}
|
|
strcpy(PDB_End,Cmd->LastResidue);
|
|
}
|
|
for( Res1=From; Res1<To-1; Res1++ ) {
|
|
for( At1=0; At1<Chain[Cn]->Rsd[Res1]->NAtom; At1++ ) {
|
|
if( !strcmp(Chain[Cn]->Rsd[Res1]->AtomType[At1],"H") )
|
|
continue;
|
|
for( Res2 = Res1+1; Res2<To; Res2++ ) {
|
|
for( At2=0; At2<Chain[Cn]->Rsd[Res2]->NAtom; At2++ ) {
|
|
if( !strcmp(Chain[Cn]->Rsd[Res2]->AtomType[At2],"H") )
|
|
continue;
|
|
if( Dist(Chain[Cn]->Rsd[Res1]->Coord[At1],
|
|
Chain[Cn]->Rsd[Res2]->Coord[At2]) < CO_DIST) {
|
|
CO += abs(Res1-Res2);
|
|
NumberOfContacts++;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
CO = 100.0*CO/NumberOfContacts;
|
|
CO /= (To-From+1);
|
|
|
|
printf("%s %c %d ( %s ) %d ( %s ) %5.1f\n",
|
|
Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id),From,PDB_Start,To-1,PDB_End,CO);
|
|
}
|
|
exit(0);
|
|
}
|