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87 lines
2.5 KiB
C
87 lines
2.5 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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void BackboneAngles(CHAIN **Chain, int NChain)
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{
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register int Res, Cn;
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for( Cn=0; Cn<NChain; Cn++ ) {
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for( Res=0; Res<Chain[Cn]->NRes; Res++ ) {
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PHI(Chain[Cn],Res);
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PSI(Chain[Cn],Res);
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}
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}
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}
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void DiscrPhiPsi(CHAIN **Chain, int NChain, COMMAND *Cmd)
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{
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register int i, Res, Cn;
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RESIDUE *r;
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for( Cn=0; Cn<NChain; Cn++ ) {
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for( Res=0; Res<Chain[Cn]->NRes; Res++ ) {
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r = Chain[Cn]->Rsd[Res];
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r->Prop->PhiZn = ERR;
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r->Prop->PsiZn = ERR;
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if( Res != 0 ) {
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for( i=0; i<Cmd->NPixel; i++ )
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if( r->Prop->Phi > MINPHIPSI+(float)(i)*Cmd->PhiPsiStep &&
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r->Prop->Phi <= MINPHIPSI+(float)(i+1)*Cmd->PhiPsiStep ) {
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r->Prop->PhiZn = i;
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break;
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}
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}
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if( Res != Chain[Cn]->NRes-1 ) {
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for( i=0; i<Cmd->NPixel; i++ )
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if( r->Prop->Psi > MINPHIPSI+(float)(i)*Cmd->PhiPsiStep &&
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r->Prop->Psi <= MINPHIPSI+(float)(i+1)*Cmd->PhiPsiStep ) {
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r->Prop->PsiZn = i;
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break;
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}
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}
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}
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for(Res=0; Res<Chain[Cn]->NRes; Res++ ) {
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r = Chain[Cn]->Rsd[Res];
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if( Res != 0 && r->Prop->PsiZn == ERR )
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r->Prop->PsiZn = Chain[Cn]->Rsd[Res-1]->Prop->PsiZn;
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if( Res != Chain[Cn]->NRes-1 && r->Prop->PhiZn == ERR )
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r->Prop->PhiZn = Chain[Cn]->Rsd[Res+1]->Prop->PhiZn;
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}
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}
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}
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