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73 lines
2.2 KiB
C
73 lines
2.2 KiB
C
/*
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* Copyright (C) 1992-1994 Dmitrij Frishman <d.frishman at wzw.tum.de>
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*
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* Permission is hereby granted, free of charge, to any person obtaining a copy
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* of this software and associated documentation files (the "Software"), to deal
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* in the Software without restriction, including without limitation the rights
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* to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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* copies of the Software, and to permit persons to whom the Software is
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* furnished to do so, subject to the following conditions:
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*
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* The above copyright notice and this permission notice shall be included in
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* all copies or substantial portions of the Software.
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*
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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* AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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* LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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* OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
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* THE SOFTWARE.
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*/
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#include "stride.h"
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int PlaceHydrogens(CHAIN *Chain)
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{
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int Res, i, N, C, CA, H, PlacedCnt=0;
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float Length_N_C, Length_N_CA, Length_N_H;
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RESIDUE *r, *rr;
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for( Res=1; Res<Chain->NRes; Res++ ) {
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r = Chain->Rsd[Res];
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rr = Chain->Rsd[Res-1];
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if( !strcmp(r->ResType,"PRO") ) continue;
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/* Replace deiterium atoms by hydrogens */
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if( FindAtom(Chain,Res,"D",&H) )
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strcmp(r->AtomType[H],"H");
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if( !FindAtom(Chain,Res,"H",&H) && FindAtom(Chain,Res,"N",&N) &&
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FindAtom(Chain,Res-1,"C",&C) && FindAtom(Chain,Res,"CA",&CA) ) {
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H = r->NAtom;
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Length_N_C = Dist(r->Coord[N],rr->Coord[C]);
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Length_N_CA = Dist(r->Coord[N],r->Coord[CA]);
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for( i=0; i<3; i++ )
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r->Coord[H][i] = r->Coord[N][i] -
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( (rr->Coord[C][i] - r->Coord[N][i])/Length_N_C +
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(r->Coord[CA][i] - r->Coord[N][i])/Length_N_CA );
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Length_N_H = Dist(r->Coord[N],r->Coord[H]);
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for( i=0; i<3; i++ )
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r->Coord[H][i] = r->Coord[N][i] +
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DIST_N_H*(r->Coord[H][i]-r->Coord[N][i])/Length_N_H;
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strcpy(r->AtomType[H],"H");
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r->NAtom++;
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PlacedCnt++;
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}
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}
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return(PlacedCnt);
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}
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