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Merge branch 'devel' into AFM
[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
32d2366
..
135aab7
100644
(file)
--- a/
source/unres/src_MD-M/checkder_p.F
+++ b/
source/unres/src_MD-M/checkder_p.F
@@
-277,11
+277,12
@@
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
+ aincr=8.0D-6
write(iout,*) 'Calling CHECK_ECARTINT.'
nf=0
icall=0
write(iout,*) 'Calling CHECK_ECARTINT.'
nf=0
icall=0
@@
-362,6
+363,7
@@
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
+397,7
@@
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
+509,10
@@
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
+533,16
@@
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