C Add the components corresponding to local energy terms.
C
10 continue
+c Add the usampl contributions
+ if (usampl) then
+ do i=1,nres-3
+ gloc(i,icg)=gloc(i,icg)+dugamma(i)
+ enddo
+ do i=1,nres-2
+ gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
+ enddo
+ endif
do i=1,nvar
cd write (iout,*) 'i=',i,'g=',g(i),' gloc=',gloc(i,icg)
g(i)=g(i)+gloc(i,icg)
time00=MPI_Wtime()
#endif
icg=1
- call sum_gradient
-#ifdef TIMING
+#ifdef DEBUG
+ write (iout,*) "gradc, gradx, gloc before sum_gradient"
+ do i=1,nres-1
+ write (iout,'(i5,2(3f10.5,5x),f10.5)') i,(gradc(j,i,icg),j=1,3),
+ & (gradx(j,i,icg),j=1,3),gloc(i,icg)
+ enddo
#endif
+ call sum_gradient
#ifdef DEBUG
- write (iout,*) "After sum_gradient"
+ write (iout,*) "gradc, gradx, gloc after sum_gradient"
do i=1,nres-1
- write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
- write (iout,*) i," gradx ",(gradx(j,i,icg),j=1,3)
+ write (iout,'(i5,2(3f10.5,5x),f10.5)') i,(gradc(j,i,icg),j=1,3),
+ & (gradx(j,i,icg),j=1,3),gloc(i,icg)
enddo
#endif
c If performing constraint dynamics, add the gradients of the constraint energy
if(usampl.and.totT.gt.eq_time) then
+#ifdef DEBUG
+ write (iout,*) "dudconst, duscdiff, dugamma,dutheta"
+ write (iout,*) "wumb",wumb
+ do i=1,nct
+ write (iout,'(i5,3f10.5,5x,3f10.5,5x,2f10.5)')
+ & i,(dudconst(j,i),j=1,3),(duscdiff(j,i),j=1,3),
+ & dugamma(i),dutheta(i)
+ enddo
+#endif
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)+
+ & wumb*(dudconst(j,i)+duscdiff(j,i))
+ gradx(j,i,icg)=gradx(j,i,icg)+
+ & wumb*(dudxconst(j,i)+duscdiffx(j,i))
enddo
enddo
do i=1,nres-3
- gloc(i,icg)=gloc(i,icg)+dugamma(i)
+ gloc(i,icg)=gloc(i,icg)+wumb*dugamma(i)
enddo
do i=1,nres-2
- gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
+ gloc(nphi+i,icg)=gloc(nphi+i,icg)+wumb*dutheta(i)
enddo
endif
#ifdef TIMING
gxcart(j,i)=gradx(j,i,icg)
enddo
#ifdef DEBUG
- write (iout,'(i5,2(3f10.5,5x),f10.5)') i,(gcart(j,i),j=1,3),
- & (gxcart(j,i),j=1,3),gloc(i,icg)
+ write (iout,'(i5,2(3f10.5,5x),2f10.5)') i,(gcart(j,i),j=1,3),
+ & (gxcart(j,i),j=1,3),gloc(i,icg),gloc(i+nphi,icg)
+ call flush(iout)
#endif
enddo
#ifdef TIMING
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.MD'
+ include 'COMMON.SCCOR'
+ include 'COMMON.SHIELD'
+ maxshieldlist=0
C
C Initialize Cartesian-coordinate gradient
C
- do i=1,nres
+ do i=-1,nres
do j=1,3
gvdwx(j,i)=0.0D0
gradx_scp(j,i)=0.0D0
gvdwc_scp(j,i)=0.0D0
gvdwc_scpp(j,i)=0.0d0
gelc (j,i)=0.0D0
+C below is zero grad for shielding in order: ees (p-p)
+C ecorr4, eturn3, eturn4, eel_loc, c denotes calfa,x is side-chain
+ gshieldx(j,i)=0.0d0
+ gshieldc(j,i)=0.0d0
+ gshieldc_loc(j,i)=0.0d0
+ gshieldx_ec(j,i)=0.0d0
+ gshieldc_ec(j,i)=0.0d0
+ gshieldc_loc_ec(j,i)=0.0d0
+ gshieldx_t3(j,i)=0.0d0
+ gshieldc_t3(j,i)=0.0d0
+ gshieldc_loc_t3(j,i)=0.0d0
+ gshieldx_t4(j,i)=0.0d0
+ gshieldc_t4(j,i)=0.0d0
+ gshieldc_loc_t4(j,i)=0.0d0
+ gshieldx_ll(j,i)=0.0d0
+ gshieldc_ll(j,i)=0.0d0
+ gshieldc_loc_ll(j,i)=0.0d0
+C end of zero grad for shielding
gelc_long(j,i)=0.0D0
gradb(j,i)=0.0d0
gradbx(j,i)=0.0d0
gradx(j,i,icg)=0.0d0
gscloc(j,i)=0.0d0
gsclocx(j,i)=0.0d0
+ gliptranc(j,i)=0.0d0
+ gliptranx(j,i)=0.0d0
+ gradafm(j,i)=0.0d0
+ grad_shield(j,i)=0.0d0
+ gg_tube(j,i)=0.0d0
+ gg_tube_sc(j,i)=0.0d0
+C grad_shield_side is Cbeta sidechain gradient
+ do kk=1,maxshieldlist
+ grad_shield_side(j,kk,i)=0.0d0
+ grad_shield_loc(j,kk,i)=0.0d0
+
+C grad_shield_side_ca is Calfa sidechain gradient
+
+
+C grad_shield_side_ca(j,kk,i)=0.0d0
+ enddo
+ do intertyp=1,3
+ gloc_sc(intertyp,i,icg)=0.0d0
+ enddo
enddo
enddo
C
projects / unres.git / blobdiff