C Loop over i,i+2 and i,i+3 pairs of the peptide groups
C
do i=iturn3_start,iturn3_end
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21)
+C & cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
num_cont_hb(i)=num_conti
enddo
do i=iturn4_start,iturn4_end
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21
+C & .or. itype(i+5).eq.21)
+C & cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C &.or.itype(i+2)) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
+C if (itype(j).eq.21 .or. itype(j+1).eq.21
+C &.or.itype(j+2)) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
num_cont_hb(i)=num_conti
enddo
enddo
10 continue
-c lprn1=.true.
if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
& 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
-c lprn1=.false.
etheta=etheta+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
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
logical lprn
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
etors_d=0.0D0
do i=iphid_start,iphid_end
+ 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
c write (iout,*) "gloci", gloc(i-3,icg)
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
do i=itau_start,itau_end
+C do i=42,42
esccor_ii=0.0D0
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
phii=phi(i)
+
cccc Added 9 May 2012
cc Tauangle is torsional engle depending on the value of first digit
c(see comment below)
cc Omicron is flat angle depending on the value of first digit
c(see comment below)
-
+C print *,i,tauangle(1,i)
- do intertyp=1,3 !intertyp
+c do intertyp=1,3 !intertyp
+ do intertyp=2,2 !intertyp
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+C print *,i,tauangle(1,i),gloci
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
c &gloc_sc(intertyp,i-3,icg)
enddo !intertyp
enddo
c do i=1,nres
-c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
+c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc_sc(2,i,icg),
+c & gloc_sc(3,i,icg)
c enddo
return
end