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New valence-torsionals completed
[unres.git]
/
source
/
unres
/
src_MD-M
/
checkder_p.F
diff --git
a/source/unres/src_MD-M/checkder_p.F
b/source/unres/src_MD-M/checkder_p.F
index
0539e48
..
80dd213
100644
(file)
--- a/
source/unres/src_MD-M/checkder_p.F
+++ b/
source/unres/src_MD-M/checkder_p.F
@@
-2,6
+2,7
@@
C Check the gradient of Cartesian coordinates in internal coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
C Check the gradient of Cartesian coordinates in internal coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
include 'COMMON.VAR'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
include 'COMMON.VAR'
include 'COMMON.CHAIN'
@@
-14,8
+15,9
@@
C Check the gradient of Cartesian coordinates in internal coordinates.
* Check the gradient of the virtual-bond and SC vectors in the internal
* coordinates.
*
* Check the gradient of the virtual-bond and SC vectors in the internal
* coordinates.
*
- aincr=1.0d-7
- aincr2=5.0d-8
+ print '("Calling CHECK_ECART",1pd12.3)',aincr
+ write (iout,'("Calling CHECK_ECART",1pd12.3)') aincr
+ aincr2=0.5d0*aincr
call cartder
write (iout,'(a)') '**************** dx/dalpha'
write (iout,'(a)')
call cartder
write (iout,'(a)') '**************** dx/dalpha'
write (iout,'(a)')
@@
-175,6
+177,7
@@
C----------------------------------------------------------------------------
C Check the gradient of the energy in Cartesian coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
C Check the gradient of the energy in Cartesian coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
@@
-191,8
+194,8
@@
C Check the gradient of the energy in Cartesian coordinates.
nf=0
nfl=0
call zerograd
nf=0
nfl=0
call zerograd
- aincr=1.0D-7
- print '(a)','CG processor',me,' calling CHECK_CART.'
+ print '("Calling CHECK_ECART",1pd12.3)',aincr
+ write (iout,'("Calling CHECK_ECART",1pd12.3)') aincr
nf=0
icall=0
call geom_to_var(nvar,x)
nf=0
icall=0
call geom_to_var(nvar,x)
@@
-272,17
+275,20
@@
C Check the gradient of the energy in Cartesian coordinates.
integer uiparm(1)
double precision urparm(1)
external fdum
integer uiparm(1)
double precision urparm(1)
external fdum
- r_cut=2.0d0
- rlambd=0.3d0
+c r_cut=2.0d0
+c rlambd=0.3d0
icg=1
nf=0
nfl=0
icg=1
nf=0
nfl=0
+ print *,"ATU 3"
call intout
c call intcartderiv
c call checkintcartgrad
call zerograd
call intout
c call intcartderiv
c call checkintcartgrad
call zerograd
- aincr=1.0D-5
- write(iout,*) 'Calling CHECK_ECARTINT.'
+c aincr=8.0D-7
+c aincr=1.0D-7
+ print '("Calling CHECK_ECARTINT",1pd12.3)',aincr
+ write (iout,'("Calling CHECK_ECARTINT",1pd12.3)') aincr
nf=0
icall=0
call geom_to_var(nvar,x)
nf=0
icall=0
call geom_to_var(nvar,x)
@@
-297,8
+303,10
@@
c call checkintcartgrad
write (iout,*) "exit cartgrad"
call flush(iout)
icall =1
write (iout,*) "exit cartgrad"
call flush(iout)
icall =1
+ write (iout,*) "gcard and gxcart"
do i=1,nres
do i=1,nres
- write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
+ write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+ & (gxcart(j,i),j=1,3)
enddo
do j=1,3
grad_s(j,0)=gcart(j,0)
enddo
do j=1,3
grad_s(j,0)=gcart(j,0)
@@
-362,6
+370,7
@@
c call checkintcartgrad
endif
write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
do i=0,nres
endif
write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
do i=0,nres
+ print *,i
do j=1,3
xx(j)=c(j,i+nres)
ddc(j)=dc(j,i)
do j=1,3
xx(j)=c(j,i+nres)
ddc(j)=dc(j,i)
@@
-395,6
+404,7
@@
c write (iout,*) "etot11",etot11," etot12",etot12
c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
dc(j,i)=ddc(j)-aincr
call chainbuild_cart
c write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
dc(j,i)=ddc(j)-aincr
call chainbuild_cart
+C print *,c(j,i)
c call int_from_cart1(.false.)
if (.not.split_ene) then
call etotal(energia1(0))
c call int_from_cart1(.false.)
if (.not.split_ene) then
call etotal(energia1(0))
@@
-506,8
+516,10
@@
c-------------------------------------------------------------------------
#else
do i=2,nres
#endif
#else
do i=2,nres
#endif
+C print *,i
dnorm1=dist(i-1,i)
dnorm1=dist(i-1,i)
- dnorm2=dist(i,i+1)
+ dnorm2=dist(i,i+1)
+C print *,i,dnorm1,dnorm2
do j=1,3
c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
& +(c(j,i+1)-c(j,i))/dnorm2)
do j=1,3
c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
& +(c(j,i+1)-c(j,i))/dnorm2)
@@
-528,11
+540,16
@@
c-------------------------------------------------------------------------
endif
endif
omeg(i)=beta(nres+i,i,maxres2,i+1)
endif
endif
omeg(i)=beta(nres+i,i,maxres2,i+1)
+C print *,omeg(i)
alph(i)=alpha(nres+i,i,maxres2)
alph(i)=alpha(nres+i,i,maxres2)
+C print *,alph(i)
theta(i+1)=alpha(i-1,i,i+1)
vbld(i)=dist(i-1,i)
theta(i+1)=alpha(i-1,i,i+1)
vbld(i)=dist(i-1,i)
+C print *,vbld(i)
vbld_inv(i)=1.0d0/vbld(i)
vbld(nres+i)=dist(nres+i,i)
vbld_inv(i)=1.0d0/vbld(i)
vbld(nres+i)=dist(nres+i,i)
+C print *,vbld(i+nres)
+
if (itype(i).ne.10) then
vbld_inv(nres+i)=1.0d0/vbld(nres+i)
else
if (itype(i).ne.10) then
vbld_inv(nres+i)=1.0d0/vbld(nres+i)
else
@@
-618,6
+635,7
@@
c----------------------------------------------------------------------------
C Check the gradient of energy in internal coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
C Check the gradient of energy in internal coordinates.
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
@@
-632,8
+650,9
@@
C Check the gradient of energy in internal coordinates.
character*6 key
external fdum
call zerograd
character*6 key
external fdum
call zerograd
- aincr=1.0D-7
- print '(a)','Calling CHECK_INT.'
+c aincr=1.0D-7
+ print '("Calling CHECK_INT",1pd12.3)',aincr
+ write (iout,'("Calling CHECK_INT",1pd12.3)') aincr
nf=0
nfl=0
icg=1
nf=0
nfl=0
icg=1
@@
-664,12
+683,12
@@
cd write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
xi=x(i)
x(i)=xi-0.5D0*aincr
call var_to_geom(nvar,x)
xi=x(i)
x(i)=xi-0.5D0*aincr
call var_to_geom(nvar,x)
- call chainbuild
+ call chainbuild_extconf
call etotal(energia1(0))
etot1=energia1(0)
x(i)=xi+0.5D0*aincr
call var_to_geom(nvar,x)
call etotal(energia1(0))
etot1=energia1(0)
x(i)=xi+0.5D0*aincr
call var_to_geom(nvar,x)
- call chainbuild
+ call chainbuild_extconf
call etotal(energia2(0))
etot2=energia2(0)
gg(i)=(etot2-etot1)/aincr
call etotal(energia2(0))
etot2=energia2(0)
gg(i)=(etot2-etot1)/aincr