cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
cmc
- if (dyn_ss) call dyn_set_nss
+c if (dyn_ss) call dyn_set_nss
c print *,"Processor",myrank," computed USCSC"
#ifdef TIMING
energia(23)=evdw_m
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
+ if (dyn_ss) call dyn_set_nss
c print *," Processor",myrank," left SUM_ENERGY"
#ifdef TIMING
#ifdef MPI
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,' ss'
ELSE
ind=ind+1
itypj=itype(j)
& cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
& sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
& sinph1ph2(maxdouble,maxdouble)
- logical lprn /.false./, lprn1 /.false./
+ logical lprn /.false./, lprn1 /.true./
etheta=0.0D0
do i=ithet_start,ithet_end
+ 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
enddo
enddo
10 continue
- if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
- & i,theta(i)*rad2deg,phii*rad2deg,
+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
esccor=0.0D0
do i=itau_start,itau_end
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)
c(see comment below)
- 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
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