81 lines
2.7 KiB
C
81 lines
2.7 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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/*************************************************************************
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** **
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** Get PDB secondary structure assignment for every residue **
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** **
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*************************************************************************/
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void GetPdbAsn(CHAIN **Chain, int NChain)
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{
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register int i, j, k;
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int Cn, Beg, End;
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char SecondStr;
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CHAIN *c;
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for( Cn=0; Cn<NChain; Cn++ ) {
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c = Chain[Cn];
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for( i=0; i<c->NHelix; i++ ) {
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switch( c->Helix[i]->Class ) {
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case 1: SecondStr = 'H';
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break;
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case 3: SecondStr = 'I';
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break;
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case 5: SecondStr = 'G';
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break;
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}
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if( PdbN2SeqN(c,c->Helix[i]->PDB_ResNumb1,&Beg) &&
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PdbN2SeqN(c,c->Helix[i]->PDB_ResNumb2,&End) )
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for( j=Beg; j<=End; j++ )
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if( c->Rsd[j]->Prop->PdbAsn != 'H' )
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c->Rsd[j]->Prop->PdbAsn = SecondStr;
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}
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for( i=0; i<c->NSheet; i++ )
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for( j=0; j<c->Sheet[i]->NStrand; j++ ) {
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if( PdbN2SeqN(c,c->Sheet[i]->PDB_ResNumb1[j],&Beg) &&
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PdbN2SeqN(c,c->Sheet[i]->PDB_ResNumb2[j],&End) )
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for( k=Beg; k<=End; k++ )
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if( c->Rsd[k]->Prop->PdbAsn != 'H' )
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c->Rsd[k]->Prop->PdbAsn = 'E';
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}
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for( i=0; i<c->NTurn; i++ ) {
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if( PdbN2SeqN(c,c->Turn[i]->PDB_ResNumb1,&Beg) &&
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PdbN2SeqN(c,c->Turn[i]->PDB_ResNumb2,&End) )
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for( j=Beg; j<=End; j++ )
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if( c->Rsd[j]->Prop->PdbAsn != 'H' && c->Rsd[j]->Prop->PdbAsn != 'E' )
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c->Rsd[j]->Prop->PdbAsn = 'T';
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}
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}
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}
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