do i=1,nres
write (iout,*) i,(duscdiff(j,i),j=1,3)
write (iout,*) i,(duscdiffx(j,i),j=1,3)
-c write (iout,*) "nphi+i",nphi+i," gloc",gloc(nphi+i,icg)
-c write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
-c write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
+ write (iout,*) "nphi+i",nphi+i," gloc",gloc(nphi+i,icg)
+ write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
+ write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
enddo
#endif
call sum_gradient
write (iout,*) i,(duscdiffx(j,i),j=1,3)
enddo
#endif
-c if(usampl.and.totT.gt.eq_time) then
- if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
+ if(usampl.and.totT.gt.eq_time) then
+c if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
c
c Setting suited bounds for HM restrs
c
do i=1,nct
do j=1,3
- gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
- gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
+ gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)
+ gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)
enddo
#ifdef DEBUG
write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
#ifdef TIMING
time_inttocart=time_inttocart+MPI_Wtime()-time01
#endif
-cd write (iout,*) "gcart and gxcart after int_to_cart"
-cd do i=0,nres-1
-cd write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
-cd & (gxcart(j,i),j=1,3)
-cd enddo
+#ifdef DEBUG
+ write (iout,*) "gcart and gxcart after int_to_cart"
+ do i=0,nres-1
+ write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+ & (gxcart(j,i),j=1,3)
+ enddo
+#endif
#ifdef TIMING
time_cartgrad=time_cartgrad+MPI_Wtime()-time00
#endif
do intertyp=1,3
gloc_sc(intertyp,i,icg)=0.0d0
enddo
+#ifndef DFA
+ gdfad(j,i)=0.0d0
+ gdfat(j,i)=0.0d0
+ gdfan(j,i)=0.0d0
+ gdfab(j,i)=0.0d0
+#endif
enddo
enddo
c