// Descr: evident
TEST(GeometryTest, GetOppositeAtom)
{
Bond testBond = Bond(1, 3, 5.5, true);
Angle testAngle = Angle(2, 6, 30, false);
Dihedral testDihed = Dihedral(3, 7, 180, true);
//test with bonds
EXPECT_EQ(3, getOppositeAtom(testBond, 1));
EXPECT_EQ(1, getOppositeAtom(testBond, 3));
EXPECT_EQ(-1, getOppositeAtom(testBond, 4));
EXPECT_EQ(6, getOppositeAtom(testAngle, 2));
EXPECT_EQ(2, getOppositeAtom(testAngle, 6));
EXPECT_EQ(-1, getOppositeAtom(testAngle, 5));
EXPECT_EQ(7, getOppositeAtom(testDihed, 3));
EXPECT_EQ(3, getOppositeAtom(testDihed, 7));
EXPECT_EQ(-1, getOppositeAtom(testDihed, 6));
// Second suite
testBond = Bond(11, 12, 3.5, true);
testAngle = Angle(1, 22, 30, false);
testDihed = Dihedral(5, 9, 180, true);
EXPECT_EQ(12, getOppositeAtom(testBond, 11));
EXPECT_EQ(11, getOppositeAtom(testBond, 12));
EXPECT_EQ(-1, getOppositeAtom(testBond, 13));
EXPECT_EQ(22, getOppositeAtom(testAngle, 1));
EXPECT_EQ(1, getOppositeAtom(testAngle, 22));
EXPECT_EQ(-1, getOppositeAtom(testAngle, 15));
EXPECT_EQ(9, getOppositeAtom(testDihed, 5));
EXPECT_EQ(5, getOppositeAtom(testDihed, 9));
unsigned long inval = (unsigned long) -1;
EXPECT_EQ(-1, getOppositeAtom(testDihed, inval));
}
Group Group::dihedral(int n) {return Group(Dihedral(n)); }
int LocalMove(struct s_polymer *p, struct s_polymer *oldp,struct s_polymer *fragment,struct s_potential *pot,int nmul,struct s_mc_parms *parms, double t)
{
int ok=0,nang=0;
int iw,ip,iapdbtocheck,i,m;
double deltaE;
double detL1,detL2,detA1,detA2,W1,W2,psisquared,e;
ip=irand(parms->npol);
iw=(nmul-1)+irand( (p+ip)->nback-nmul+1 );
//iw=20;
for(i=0; i<nmul; i++)
{
nang+=((((p+ip)->back)+iw-nmul+i)+1)->move;
}
deltaE = -GetEnergyMonomerRange(p,iw-nmul+1,iw+1,ip);
if(iw==((p+ip)->nback-1)) //pivot forward OK
{
for(i=0; i<nang; i++)
(fragment+ip)->d_ang[i]=parms->dw_mpivot*(0.05-frand());
if (!parms->nodihpot)
for(i=0; i<nmul+3; i++)
{
deltaE-=(((p+ip)->back)+iw-nmul+i+1)->e_dih;
}
m=0;
for(i=0; i<nmul; i++)
{
if( (((p+ip)->back)+iw+i-nmul+2)->move==1)
{
ok*=PivotForward((p+ip),iw-nmul+i+1,(fragment+ip)->d_ang[m],nmul-i-2,parms);
m++;
if(m==nang) break;
}
}
if(!parms->nosidechains)
{
ok*=AddSidechain(p,iw-nmul+1,iw+1,ip);
}
deltaE += EnergyMonomerRange(p,pot,iw-nmul+1,iw+1,ip,parms->npol,parms->shell,1,parms->nosidechains,parms->disentangle,parms->hb);
if (!parms->nodihpot)
for(i=0; i<nmul+3; i++)
{
deltaE+=EnergyDihedrals(p,pot,iw-nmul+i+1,ip,1);
}
ok*=Metropolis(deltaE,t,p->tables);
if(ok==0)
{
UpdateMonomerRange(oldp,p,iw-nmul+1,iw+1,ip,parms->shell);
}
else
{
//move accepted
UpdateMonomerRange(p,oldp,iw-nmul+1,iw+1,ip,parms->shell);
p->etot+=deltaE;
parms->acc++;
}
} //end of forward
else if(iw==nmul-1) //pivot backward OK
{
for(i=0; i<nang; i++)
(fragment+ip)->d_ang[i]=parms->dw_mpivot*(0.05-frand());
if (!parms->nodihpot)
for(i=0; i<nmul+3; i++)
{
deltaE-=(((p+ip)->back)+i)->e_dih;
}
m=0;
for(i=0; i<nmul; i++)
{
if( (((p+ip)->back)+iw-i)->move==1)
{
ok*=PivotBackward((p+ip),iw-i,(fragment+ip)->d_ang[m],nmul-i-2,parms);
m++;
if(m==nang) break;
}
}
if(!parms->nosidechains)
ok*=AddSidechain(p,0,iw+1,ip);
deltaE += EnergyMonomerRange(p,pot,0,iw+1,ip,parms->npol,parms->shell,1,parms->nosidechains,parms->disentangle,parms->hb);
if (!parms->nodihpot)
for(i=0; i<nmul+3; i++)
{
deltaE+=EnergyDihedrals(p,pot,i,ip,1);
}
ok*=Metropolis(deltaE,t,p->tables);
if(ok==0)
{
UpdateMonomerRange(oldp,p,0,iw+1,ip,parms->shell);
}
else
{
UpdateMonomerRange(p,oldp,0,iw+1,ip,parms->shell);
p->etot+=deltaE;
parms->acc++;
}
} //end of backward
else if(iw!=((p+ip)->nback-2))//pivot local
{
if((((p+ip)->back)+iw+1)->iapdb==0)
iapdbtocheck=1;
if((((p+ip)->back)+iw+1)->iapdb==1)
iapdbtocheck=2;
if((((p+ip)->back)+iw+1)->iapdb==2)
iapdbtocheck=0;
int out;
Gaussian_Angles((fragment+ip)->g_ang,nang);
Compute_G(fragment,p,ip,iw-nmul+1,nmul,nang,parms);
MatA((fragment+ip)->A,(fragment+ip)->G,nang,parms->bgs_a,parms->bgs_b);
Cholesky_2((fragment+ip)->L,(fragment+ip)->A,nang);
psisquared=Squared_n_Norma((fragment+ip)->g_ang,nang);
e=exp(-psisquared);
detL1=DetTriang((fragment+ip)->L,nang);
detA1=detL1*detL1;
W1=e * sqrt(detA1);
InvertTriang((fragment+ip)->Y,(fragment+ip)->L,nang);
TransposedMatOnVect((fragment+ip)->Y,(fragment+ip)->g_ang,(fragment+ip)->d_ang,nang);
if(!parms->nodihpot)
for(i=0; i<nmul+3; i++)
{
deltaE -= (((p+ip)->back)+iw-nmul+i+1)->e_dih;
}
if(!parms->noangpot)
{
deltaE-=(((p+ip)->back)+iw)->e_ang;
deltaE-=(((p+ip)->back)+iw+1)->e_ang;
}
m=0;
for(i=0; i<nmul; i++)
{
if( (((p+ip)->back)+iw+i-nmul+2)->move==1)
{
ok*=PivotForward((p+ip),iw-nmul+i+1,(fragment+ip)->d_ang[m],nmul-i-2,parms);
m++;
if(m==nang)
break;
}
}
double rc2=parms->r_cloose*parms->r_cloose;
double dihedral=Dihedral( (((p+ip)->back)+iw-iapdbtocheck)->pos, (((p+ip)->back)+iw+1-iapdbtocheck)->pos, (((p+ip)->back)+iw+2-iapdbtocheck)->pos, (((p+ip)->back)+iw+3-iapdbtocheck)->pos, p->tables, &out );
// fprintf(stderr,"Checking Dihedral: backbone atoms %d,%d,%d,%d\n",+iw-iapdbtocheck,+iw+1-iapdbtocheck,+iw+2-iapdbtocheck,+iw+3-iapdbtocheck);
if( DAbs (Dist2( (((p+ip)->back)+iw)->pos,(((p+ip)->back)+iw+1)->pos ) -(((p+ip)->back)+iw)->d2_next < rc2 ) && DAbs( Angle( (((p+ip)->back)+iw-1)->pos, (((p+ip)->back)+iw)->pos, (((p+ip)->back)+iw+1)->pos, (p+ip)->tables, &out) - (((p+ip)->back)+iw-1)->a_next) < 0.05 && DAbs(180-DAbs(dihedral)) < DELTAOMEGA)
{
if(!parms->nosidechains)
{
ok *= AddSidechain(p,iw-nmul+1,iw+1,ip);
}
deltaE += EnergyMonomerRange(p,pot,iw-nmul+1,iw+1,ip,parms->npol,parms->shell,1,parms->nosidechains,parms->disentangle,parms->hb);
if (!parms->nodihpot)
for(i=0; i<nmul+3; i++)
{
deltaE+=EnergyDihedrals(p,pot,iw-nmul+i+1,ip,1);
}
if(!parms->noangpot)
{
// fprintf(stderr,"\nCOMPUTING ANGLE ENERGY deltaE=%lf\t",deltaE);
deltaE+=EnergyAngles(p,pot,iw,ip,1);
deltaE+=EnergyAngles(p,pot,iw+1,ip,1);
// fprintf(stderr,"-> %lf\n",deltaE);
}
Compute_G(fragment,p,ip,iw-nmul+1,nmul,nang,parms);
MatA((fragment+ip)->A,(fragment+ip)->G,nang,parms->bgs_a,parms->bgs_b);
Cholesky_2((fragment+ip)->L,(fragment+ip)->A,nang);
detL2=DetTriang((fragment+ip)->L,nang);
detA2=detL2*detL2;
TransposedMatOnVect((fragment+ip)->L,(fragment+ip)->d_ang,(fragment+ip)->g_ang,nang);
psisquared=Squared_n_Norma((fragment+ip)->g_ang,nang);
e=exp(-psisquared);
W2=e*sqrt(detA2);
ok*=B_Metropolis(deltaE,t,W2,W1,p->tables);
if(ok==0) //move rejected
{
UpdateMonomerRange(oldp,p,iw-nmul+1,iw+1,ip,parms->shell);
}
else //move accepted
{
UpdateMonomerRange(p,oldp,iw-nmul+1,iw+1,ip,parms->shell);
p->etot+=deltaE;
parms->acc++;
}
}//end of loose condition
else //if not loose pivot
{
ok=0;
UpdateMonomerRange(oldp,p,iw-nmul+1,iw+1,ip,parms->shell);
}
}//end of local pivot
parms->mov++;
return ok;
}
