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64 lines
1.3 KiB
C
64 lines
1.3 KiB
C
#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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