File size: 1,600 Bytes
80a72c3 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 | #include "stride.h"
void Area(CHAIN **Chain, int NChain, COMMAND *Cmd)
{
double *Coord, *Radii, OverallArea, *AreaPerAtom, *p1, *p2;
int At, TotalAt=0, Cn, Res, DotsPerSphere=600;
for( Cn=0; Cn<NChain; Cn++ ) {
if( !Chain[Cn]->Valid )
continue;
for( Res=0; Res<Chain[Cn]->NRes; Res++ )
for( At=0; At<Chain[Cn]->Rsd[Res]->NAtom; At++ )
if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) )
TotalAt ++;
}
Coord = (double *)ckalloc(3*TotalAt*sizeof(double));
Radii = (double *)ckalloc(TotalAt*sizeof(double));
p1 = Coord;
p2 = Radii;
for( Cn=0; Cn<NChain; Cn++ ) {
if( !Chain[Cn]->Valid )
continue;
for( Res=0; Res<Chain[Cn]->NRes; Res++ )
for( At=0; At<Chain[Cn]->Rsd[Res]->NAtom; At++ )
if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) ) {
(*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][0];
(*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][1];
(*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][2];
(*p2++) = GetAtomRadius(Chain[Cn]->Rsd[Res]->AtomType[At])+1.4;
}
}
p1 = Coord;
p2 = Radii;
NSC(Coord,Radii,TotalAt,DotsPerSphere,FLAG_ATOM_AREA,&OverallArea,
&AreaPerAtom,NULL,NULL,NULL);
for( Cn=0; Cn<NChain; Cn++ ) {
if( !Chain[Cn]->Valid )
continue;
for( Res=0; Res<Chain[Cn]->NRes; Res++ ) {
Chain[Cn]->Rsd[Res]->Prop->Solv = 0.0;
for( At=0; At<Chain[Cn]->Rsd[Res]->NAtom; At++ )
if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) ) {
Chain[Cn]->Rsd[Res]->Prop->Solv += (*AreaPerAtom++);
}
}
}
free(Coord);
free(Radii);
}
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