do i=1,4*nres
glocbuf(i)=gloc(i,icg)
enddo
-#define DEBUG
+#undef DEBUG
#ifdef DEBUG
write (iout,*) "gloc_sc before reduce"
do i=1,nres
call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
+#undef DEBUG
#ifdef DEBUG
write (iout,*) "gloc_sc after reduce"
do i=1,nres
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
- if (itype(i-1).eq.21) cycle
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ &(itype(i).eq.ntyp1)) cycle
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-2).ne.21) then
+C if (i.gt.3) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
enddo
else
phii=0.0d0
- ityp1=nthetyp+1
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres .and. itype(i).ne.21) then
+ if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
& i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
etheta=etheta+ethetai
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'ebend',i,ethetai
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
gloc(nphi+i-2,icg)=wang*dethetai
etors=0.0D0
do i=iphi_start,iphi_end
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21) cycle
+ & .or. itype(i).eq.21
+ & .or. itype(i-3).eq.ntyp1) cycle
etors_ii=0.0D0
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
logical lprn
C Set lprn=.true. for debugging
lprn=.false.
C write(iout,*) "a tu??"
do i=iphid_start,iphid_end
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+ & .or. itype(i).eq.21 .or. itype(i+1).eq.21
+ & .or. itype(i-3).eq.ntyp1) cycle
+ etors_d_ii=0.0D0
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
sinphi2=dsin(j*phii1)
etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
& v2cij*cosphi2+v2sij*sinphi2
+ if (energy_dec) etors_d_ii=etors_d_ii+
+ & v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
enddo
sinphi1m2=dsin(l*phii-(k-l)*phii1)
etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
& v1sdij*sinphi1p2+v2sdij*sinphi1m2
+ if (energy_dec) etors_d_ii=etors_d_ii+
+ & v1cdij*cosphi1p2+v2cdij*cosphi1m2+
+ & v1sdij*sinphi1p2+v2sdij*sinphi1m2
gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
& -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
& -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
enddo
enddo
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'etor_d',i,etors_d_ii
gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
enddo
esccor=0.0D0
do i=itau_start,itau_end
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
- esccor_ii=0.0D0
+
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
phii=phi(i)
do intertyp=1,3 !intertyp
+ esccor_ii=0.0D0
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
+ if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+ & 'esccor',i,intertyp,esccor_ii
+cd write (iout,*) "tau ",i,intertyp,tauangle(intertyp,i)*RAD2DEG
c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn)