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;
}
}
NSC(Coord,Radii,TotalAt,DotsPerSphere,FLAG_ATOM_AREA,&OverallArea,
&AreaPerAtom,NULL,NULL,NULL);
/* J.D. Gans 5/20/01 -- Save a pointer to free this memory later! */
p1 = AreaPerAtom;
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 += (float)(*AreaPerAtom++);
}
}
}
free(Coord);
free(Radii);
if(p1){
free(p1);
p1 = NULL;
}
}
main () {
int i, j, ndots;
real co[3*NAT], ra[NAT], area, volume, a, b, c;
real * dots;
real * at_area;
FILE *fp;
a = 1.; c = 0.1;
fp = fopen("nsc.txt", "w+");
for (i = 1; i <= NAT; i++)
{
j = i-1;
co[3*i-3] = j*1*c;
co[3*i-2] = j*1*c;
co[3*i-1] = j*1*c;
/*
co[3*i-3] = i*1.4;
co[3*i-2] = 0.;
co[3*i-1] = 0.;
*/
/*
co[3*i-2] = a*0.3;
a = -a; b=0;
if (i%3 == 0) b=0.5;
co[3*i-1] = b;
ra[i-1] = 2.0;
*/
ra[i-1] = (1.+j*0.5)*c;
}
/*
if (NSC(co, ra, NAT, 42, NULL, &area,
*/
if (NSC(co, ra, NAT, 42, NULL, &area,
NULL, NULL, NULL, NULL))
{
ERROR("error in NSC");
}
fprintf(fp, "\n");
fprintf(fp, "area : %8.3f\n", area);
fprintf(fp, "\n");
fprintf(fp, "\n");
fprintf(fp, "next call\n");
fprintf(fp, "\n");
fprintf(fp, "\n");
if (NSC(co, ra, NAT, 42, FLAG_VOLUME | FLAG_ATOM_AREA | FLAG_DOTS, &area,
&at_area, &volume,
&dots, &ndots))
{
ERROR("error in NSC");
}
fprintf(fp, "\n");
fprintf(fp, "area : %8.3f\n", area);
printf("area : %8.3f\n", area);
fprintf(fp, "volume : %8.3f\n", volume);
printf("volume : %8.3f\n", volume);
fprintf(fp, "ndots : %8d\n", ndots);
printf("ndots : %8d\n", ndots);
fprintf(fp, "\n");
for (i = 1; i <= NAT; i++)
{
fprintf(fp, "%4d ATOM %7.2f %7.2f %7.2f ra=%4.1f area=%8.3f\n",
i, co[3*i-3], co[3*i-2], co[3*i-1], ra[i-1], at_area[i-1]);
}
fprintf(fp, "\n");
fprintf(fp, "DOTS : %8d\n", ndots);
for (i = 1; i <= ndots; i++)
{
fprintf(fp, "%4d DOTS %8.2f %8.2f %8.2f\n",
i, dots[3*i-3], dots[3*i-2], dots[3*i-1]);
}
}
