69 lines
1.6 KiB
C
69 lines
1.6 KiB
C
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#include "stride.h"
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void Area(CHAIN **Chain, int NChain, COMMAND *Cmd)
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{
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double *Coord, *Radii, OverallArea, *AreaPerAtom, *p1, *p2;
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int At, TotalAt=0, Cn, Res, DotsPerSphere=600;
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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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for( Res=0; Res<Chain[Cn]->NRes; Res++ )
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for( At=0; At<Chain[Cn]->Rsd[Res]->NAtom; At++ )
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if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) )
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TotalAt ++;
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}
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Coord = (double *)ckalloc(3*TotalAt*sizeof(double));
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Radii = (double *)ckalloc(TotalAt*sizeof(double));
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p1 = Coord;
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p2 = Radii;
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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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for( Res=0; Res<Chain[Cn]->NRes; Res++ )
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for( At=0; At<Chain[Cn]->Rsd[Res]->NAtom; At++ )
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if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) ) {
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(*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][0];
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(*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][1];
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(*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][2];
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(*p2++) = GetAtomRadius(Chain[Cn]->Rsd[Res]->AtomType[At])+1.4;
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}
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}
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p1 = Coord;
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p2 = Radii;
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NSC(Coord,Radii,TotalAt,DotsPerSphere,FLAG_ATOM_AREA,&OverallArea,
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&AreaPerAtom,NULL,NULL,NULL);
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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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for( Res=0; Res<Chain[Cn]->NRes; Res++ ) {
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Chain[Cn]->Rsd[Res]->Prop->Solv = 0.0;
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for( At=0; At<Chain[Cn]->Rsd[Res]->NAtom; At++ )
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if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) ) {
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Chain[Cn]->Rsd[Res]->Prop->Solv += (*AreaPerAtom++);
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}
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}
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}
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free(Coord);
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free(Radii);
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}
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