- subroutine check_cartgrad
-C Check the gradient of Cartesian coordinates in internal coordinates.
- implicit none
- include 'DIMENSIONS'
- include 'COMMON.CONTROL'
- include 'COMMON.IOUNITS'
- include 'COMMON.VAR'
- include 'COMMON.CHAIN'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.DERIV'
- double precision temp(6,maxres),xx(3),gg(3),thet,theti,phii,alphi,
- & omegi,aincr2
- integer indmat
- integer i,ii,j,k
- indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
- integer nf
-*
-* Check the gradient of the virtual-bond and SC vectors in the internal
-* coordinates.
-*
- print '("Calling CHECK_ECART",1pd12.3)',aincr
- write (iout,'("Calling CHECK_ECART",1pd12.3)') aincr
- aincr2=0.5d0*aincr
- call chainbuild_extconf
- call cartder
- write (iout,'(a)') '**************** dx/dalpha'
- write (iout,'(a)')
- do i=2,nres-1
- alphi=alph(i)
- alph(i)=alph(i)+aincr
- do k=1,3
- temp(k,i)=dc(k,nres+i)
- enddo
- call chainbuild_extconf
- do k=1,3
- gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
- xx(k)=dabs((gg(k)-dxds(k,i))/(aincr*dabs(dxds(k,i))+aincr))
- enddo
- write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
- & i,(gg(k),k=1,3),(dxds(k,i),k=1,3),(xx(k),k=1,3)
- write (iout,'(a)')
- alph(i)=alphi
- call chainbuild_extconf
- enddo
- write (iout,'(a)')
- write (iout,'(a)') '**************** dx/domega'
- write (iout,'(a)')
- do i=2,nres-1
- omegi=omeg(i)
- omeg(i)=omeg(i)+aincr
- do k=1,3
- temp(k,i)=dc(k,nres+i)
- enddo
- call chainbuild_extconf
- do k=1,3
- gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
- xx(k)=dabs((gg(k)-dxds(k+3,i))/
- & (aincr*dabs(dxds(k+3,i))+aincr))
- enddo
- write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)')
- & i,(gg(k),k=1,3),(dxds(k+3,i),k=1,3),(xx(k),k=1,3)
- write (iout,'(a)')
- omeg(i)=omegi
- call chainbuild_extconf
- enddo
- write (iout,'(a)')
- write (iout,'(a)') '**************** dx/dtheta'
- write (iout,'(a)')
- do i=3,nres
- theti=theta(i)
- theta(i)=theta(i)+aincr
- do j=i-1,nres-1
- do k=1,3
- temp(k,j)=dc(k,nres+j)
- enddo
- enddo
- call chainbuild_extconf
- do j=i-1,nres-1
- ii = indmat(i-2,j)
-c print *,'i=',i-2,' j=',j-1,' ii=',ii
- do k=1,3
- gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
- xx(k)=dabs((gg(k)-dxdv(k,ii))/
- & (aincr*dabs(dxdv(k,ii))+aincr))
- enddo
- write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
- & i,j,(gg(k),k=1,3),(dxdv(k,ii),k=1,3),(xx(k),k=1,3)
- write(iout,'(a)')
- enddo
- write (iout,'(a)')
- theta(i)=theti
- call chainbuild_extconf
- enddo
- write (iout,'(a)') '***************** dx/dphi'
- write (iout,'(a)')
- do i=4,nres
- phi(i)=phi(i)+aincr
- do j=i-1,nres-1
- do k=1,3
- temp(k,j)=dc(k,nres+j)
- enddo
- enddo
- call chainbuild_extconf
- do j=i-1,nres-1
- ii = indmat(i-2,j)
-c print *,'ii=',ii
- do k=1,3
- gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
- xx(k)=dabs((gg(k)-dxdv(k+3,ii))/
- & (aincr*dabs(dxdv(k+3,ii))+aincr))
- enddo
- write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
- & i,j,(gg(k),k=1,3),(dxdv(k+3,ii),k=1,3),(xx(k),k=1,3)
- write(iout,'(a)')
- enddo
- phi(i)=phi(i)-aincr
- call chainbuild_extconf
- enddo
- write (iout,'(a)') '****************** ddc/dtheta'
- do i=1,nres-2
- thet=theta(i+2)
- theta(i+2)=thet+aincr
- do j=i,nres
- do k=1,3
- temp(k,j)=dc(k,j)
- enddo
- enddo
- call chainbuild_extconf
- do j=i+1,nres-1
- ii = indmat(i,j)
-c print *,'ii=',ii
- do k=1,3
- gg(k)=(dc(k,j)-temp(k,j))/aincr
- xx(k)=dabs((gg(k)-dcdv(k,ii))/
- & (aincr*dabs(dcdv(k,ii))+aincr))
- enddo
- write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
- & i,j,(gg(k),k=1,3),(dcdv(k,ii),k=1,3),(xx(k),k=1,3)
- write (iout,'(a)')
- enddo
- do j=1,nres
- do k=1,3
- dc(k,j)=temp(k,j)
- enddo
- enddo
- theta(i+2)=thet
- enddo
- write (iout,'(a)') '******************* ddc/dphi'
- do i=1,nres-3
- phii=phi(i+3)
- phi(i+3)=phii+aincr
- do j=1,nres
- do k=1,3
- temp(k,j)=dc(k,j)
- enddo
- enddo
- call chainbuild_extconf
- do j=i+2,nres-1
- ii = indmat(i+1,j)
-c print *,'ii=',ii
- do k=1,3
- gg(k)=(dc(k,j)-temp(k,j))/aincr
- xx(k)=dabs((gg(k)-dcdv(k+3,ii))/
- & (aincr*dabs(dcdv(k+3,ii))+aincr))
- enddo
- write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)')
- & i,j,(gg(k),k=1,3),(dcdv(k+3,ii),k=1,3),(xx(k),k=1,3)
- write (iout,'(a)')
- enddo
- do j=1,nres
- do k=1,3
- dc(k,j)=temp(k,j)
- enddo
- enddo
- phi(i+3)=phii
- enddo
- return
- end
C----------------------------------------------------------------------------
subroutine check_ecart
C Check the gradient of the energy in Cartesian coordinates.
double precision energia(0:n_ene),energia1(0:n_ene)
double precision aincr2,etot,etot1,etot2
double precision dist,alpha,beta
+ double precision funcgrad,ff
+ external funcgrad
integer nf
integer uiparm(1)
double precision urparm(1)
call etotal(energia(0))
etot=energia(0)
call enerprint(energia(0))
+#ifdef LBFGS
+ ff=funcgrad(x,g)
+#else
call gradient(nvar,x,nf,g,uiparm,urparm,fdum)
+#endif
icall =1
do i=1,nres
write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
call flush(iout)
!el call enerprint(energia)
!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
+c call flush(iout)
+c write (iout,*) "enter cartgrad"
+c call flush(iout)
call cartgrad
+c Transform the gradient to the CA-SC basis
+ call grad_transform
!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
- write (iout,*) "exit cartgrad"
- call flush(iout)
+c write (iout,*) "exit cartgrad"
+c call flush(iout)
icall =1
- do i=1,nres
- write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
- enddo
+c do i=1,nres
+c write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
+c enddo
do j=1,3
grad_s(j,0)=gcart(j,0)
enddo
enddo
enddo
else
- write(iout,*) 'Calling CHECK_ECARTIN else.'
+c write(iout,*) 'Calling CHECK_ECARTIN else.'
!- split gradient check
call zerograd
call etotal_long(energia)
call enerprint(energia(0))
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
+c call flush(iout)
+c write (iout,*) "enter cartgrad"
+c call flush(iout)
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
+c Transform the gradient to CA-SC coordinates
+ call grad_transform
+c write (iout,*) "exit cartgrad"
+c call flush(iout)
icall =1
write (iout,*) "longrange grad"
do i=1,nres
call etotal_short(energia)
call enerprint(energia(0))
call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
+c write (iout,*) "enter cartgrad"
+c call flush(iout)
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
+c write (iout,*) "exit cartgrad"
+c call flush(iout)
+c Transform the gradient to CA-SC basis
+ call grad_transform
icall =1
write (iout,*) "shortrange grad"
do i=1,nres
character*6 key
double precision fdum
external fdum
+ double precision funcgrad,ff
+ external funcgrad
integer i,ii,nf
double precision xi,etot,etot1,etot2
call zerograd
nf=1
nfl=3
cd write (iout,'(10f8.3)') (rad2deg*x(i),i=1,nvar)
+c write (iout,*) "Before gradient"
+c call flush(iout)
+#ifdef LBFGS
+ ff=funcgrad(x,gana)
+#else
call gradient(nvar,x,nf,gana,uiparm,urparm,fdum)
+#endif
+c write (iout,*) "After gradient"
+c call flush(iout)
cd write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
icall=1
do i=1,nvar
call etotal(energia2(0))
etot2=energia2(0)
gg(i)=(etot2-etot1)/aincr
- write (iout,*) i,etot1,etot2
+c write (iout,*) i,etot1,etot2
x(i)=xi
enddo
write (iout,'(/2a)')' Variable Numerical Analytical',
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