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