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96 lines
3.2 KiB
C
96 lines
3.2 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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int MolScript(CHAIN **Chain, int NChain, COMMAND *Cmd)
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{
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int HelixBound[MAX_ASSIGN][2], SheetBound[MAX_ASSIGN][2], CoilBound[MAX_ASSIGN][2];
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int NHelix, NSheet, NCoil, i, Cn;
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char *Asn;
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FILE *fi;
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if( !(fi = fopen(Cmd->MolScriptFile,"w")) )
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return(escape(FAILURE,"\nCan not open molscript file %s\n\n",Cmd->MolScriptFile));
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fprintf(fi,"plot\n");
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fprintf(fi,"read mol \"%s\";\n",Chain[0]->File);
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fprintf(fi,"transform atom * by centre position in amino-acids\n");
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fprintf(fi,"by rotation z 0.0 \n");
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fprintf(fi,"by rotation y -260.0 \n");
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fprintf(fi,"by rotation x -40.0;\n");
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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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Asn = (char *)ckalloc(Chain[Cn]->NRes*sizeof(char));
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ExtractAsn(Chain,Cn,Asn);
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for( i=0; i<Chain[Cn]->NRes; i++ )
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if( Asn[i] != 'H' && Asn[i] != 'E' )
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Asn[i] = 'C';
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NHelix = Boundaries(Asn,Chain[Cn]->NRes,'H',HelixBound);
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NSheet = Boundaries(Asn,Chain[Cn]->NRes,'E',SheetBound);
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NCoil = Boundaries(Asn,Chain[Cn]->NRes,'C',CoilBound);
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free(Asn);
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for( i=0; i<NSheet; i++ )
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if( SheetBound[i][1] != Chain[Cn]->NRes-1 )
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SheetBound[i][1]++;
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for( i=0; i<NHelix; i++ )
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if( HelixBound[i][1] != Chain[Cn]->NRes-1 )
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HelixBound[i][1]++;
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for( i=0; i<NCoil; i++ )
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if( CoilBound[i][1] != Chain[Cn]->NRes-1 )
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CoilBound[i][1]++;
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for( i=0; i<NHelix; i++ )
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fprintf(fi,"helix from %c%s to %c%s;\n",
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Chain[Cn]->Id,Chain[Cn]->Rsd[HelixBound[i][0]]->PDB_ResNumb,
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Chain[Cn]->Id,Chain[Cn]->Rsd[HelixBound[i][1]]->PDB_ResNumb);
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for( i=0; i<NSheet; i++ )
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fprintf(fi,"strand from %c%s to %c%s;\n",
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Chain[Cn]->Id,Chain[Cn]->Rsd[SheetBound[i][0]]->PDB_ResNumb,
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Chain[Cn]->Id,Chain[Cn]->Rsd[SheetBound[i][1]]->PDB_ResNumb);
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for( i=0; i<NCoil; i++ )
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fprintf(fi,"coil from %c%s to %c%s;\n",
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Chain[Cn]->Id,Chain[Cn]->Rsd[CoilBound[i][0]]->PDB_ResNumb,
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Chain[Cn]->Id,Chain[Cn]->Rsd[CoilBound[i][1]]->PDB_ResNumb);
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}
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fprintf(fi,"end_plot\n");
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fclose(fi);
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return(SUCCESS);
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}
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