File size: 1,362 Bytes
80a72c3 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 | #include "stride.h"
void BackboneAngles(CHAIN **Chain, int NChain)
{
register int Res, Cn;
for( Cn=0; Cn<NChain; Cn++ ) {
for( Res=0; Res<Chain[Cn]->NRes; Res++ ) {
PHI(Chain[Cn],Res);
PSI(Chain[Cn],Res);
}
}
}
void DiscrPhiPsi(CHAIN **Chain, int NChain, COMMAND *Cmd)
{
register int i, Res, Cn;
RESIDUE *r;
for( Cn=0; Cn<NChain; Cn++ ) {
for( Res=0; Res<Chain[Cn]->NRes; Res++ ) {
r = Chain[Cn]->Rsd[Res];
r->Prop->PhiZn = ERR;
r->Prop->PsiZn = ERR;
if( Res != 0 ) {
for( i=0; i<Cmd->NPixel; i++ )
if( r->Prop->Phi > MINPHIPSI+(float)(i)*Cmd->PhiPsiStep &&
r->Prop->Phi <= MINPHIPSI+(float)(i+1)*Cmd->PhiPsiStep ) {
r->Prop->PhiZn = i;
break;
}
}
if( Res != Chain[Cn]->NRes-1 ) {
for( i=0; i<Cmd->NPixel; i++ )
if( r->Prop->Psi > MINPHIPSI+(float)(i)*Cmd->PhiPsiStep &&
r->Prop->Psi <= MINPHIPSI+(float)(i+1)*Cmd->PhiPsiStep ) {
r->Prop->PsiZn = i;
break;
}
}
}
for(Res=0; Res<Chain[Cn]->NRes; Res++ ) {
r = Chain[Cn]->Rsd[Res];
if( Res != 0 && r->Prop->PsiZn == ERR )
r->Prop->PsiZn = Chain[Cn]->Rsd[Res-1]->Prop->PsiZn;
if( Res != Chain[Cn]->NRes-1 && r->Prop->PhiZn == ERR )
r->Prop->PhiZn = Chain[Cn]->Rsd[Res+1]->Prop->PhiZn;
}
}
}
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