-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy patharea.c
68 lines (47 loc) · 1.63 KB
/
area.c
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
#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);
}