edihcnstr=0
endif
- if (constr_homology.ge.1) then
+ if (constr_homology.ge.1.and.waga_homology(iset).ne.0d0) then
call e_modeller(ehomology_constr)
c print *,'iset=',iset,'me=',me,ehomology_constr,
c & 'Processor',fg_rank,' CG group',kolor,
#endif
enddo
enddo
- if (constr_homology.gt.0) then
+ if (constr_homology.gt.0.and.waga_homology(iset).ne.0d0) then
do i=1,nct
do j=1,3
gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
do i=ibondp_start,ibondp_end
diff = vbld(i)-vbldp0
c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+ if (energy_dec) write (iout,'(a7,i5,4f7.3)')
+ & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
estr=estr+diff*diff
do j=1,3
gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
diff=vbld(i+nres)-vbldsc0(1,iti)
c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
c & AKSC(1,iti),AKSC(1,iti)*diff*diff
+ if (energy_dec) write (iout,*)
+ & "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+ & AKSC(1,iti),AKSC(1,iti)*diff*diff
estr=estr+0.5d0*AKSC(1,iti)*diff*diff
do j=1,3
gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
& phii1*rad2deg,ethetai
c lprn1=.false.
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)=gloc(nphi+i-2,icg)+wang*dethetai