49 lines
1.1 KiB
C
49 lines
1.1 KiB
C
#include "stride.h"
|
|
|
|
int PlaceHydrogens(CHAIN *Chain)
|
|
{
|
|
|
|
int Res, i, N, C, CA, H, PlacedCnt=0;
|
|
float Length_N_C, Length_N_CA, Length_N_H;
|
|
RESIDUE *r, *rr;
|
|
|
|
for( Res=1; Res<Chain->NRes; Res++ ) {
|
|
|
|
r = Chain->Rsd[Res];
|
|
rr = Chain->Rsd[Res-1];
|
|
|
|
if( !strcmp(r->ResType,"PRO") ) continue;
|
|
|
|
/* Replace deiterium atoms by hydrogens */
|
|
if( FindAtom(Chain,Res,"D",&H) )
|
|
strcmp(r->AtomType[H],"H");
|
|
|
|
if( !FindAtom(Chain,Res,"H",&H) && FindAtom(Chain,Res,"N",&N) &&
|
|
FindAtom(Chain,Res-1,"C",&C) && FindAtom(Chain,Res,"CA",&CA) ) {
|
|
|
|
H = r->NAtom;
|
|
|
|
Length_N_C = Dist(r->Coord[N],rr->Coord[C]);
|
|
Length_N_CA = Dist(r->Coord[N],r->Coord[CA]);
|
|
|
|
for( i=0; i<3; i++ )
|
|
r->Coord[H][i] = r->Coord[N][i] -
|
|
( (rr->Coord[C][i] - r->Coord[N][i])/Length_N_C +
|
|
(r->Coord[CA][i] - r->Coord[N][i])/Length_N_CA );
|
|
|
|
Length_N_H = Dist(r->Coord[N],r->Coord[H]);
|
|
|
|
for( i=0; i<3; i++ )
|
|
r->Coord[H][i] = r->Coord[N][i] +
|
|
DIST_N_H*(r->Coord[H][i]-r->Coord[N][i])/Length_N_H;
|
|
|
|
strcpy(r->AtomType[H],"H");
|
|
r->NAtom++;
|
|
PlacedCnt++;
|
|
}
|
|
}
|
|
return(PlacedCnt);
|
|
}
|
|
|
|
|
|
|