You cannot select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
92 lines
2.7 KiB
C
92 lines
2.7 KiB
C
/*
|
|
* Copyright (C) 1992-1994 Dmitrij Frishman <d.frishman at wzw.tum.de>
|
|
*
|
|
* Permission is hereby granted, free of charge, to any person obtaining a copy
|
|
* of this software and associated documentation files (the "Software"), to deal
|
|
* in the Software without restriction, including without limitation the rights
|
|
* to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
|
|
* copies of the Software, and to permit persons to whom the Software is
|
|
* furnished to do so, subject to the following conditions:
|
|
*
|
|
* The above copyright notice and this permission notice shall be included in
|
|
* all copies or substantial portions of the Software.
|
|
*
|
|
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
|
|
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
|
|
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
|
|
* AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
|
|
* LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
|
|
* OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
|
|
* THE SOFTWARE.
|
|
*/
|
|
|
|
|
|
#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);
|
|
}
|
|
|
|
|
|
|
|
|
|
|