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Adam's lipid and dfa corrections
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
checkder_p.F
diff --git
a/source/unres/src-HCD-5D/checkder_p.F
b/source/unres/src-HCD-5D/checkder_p.F
index
48eedda
..
e1448db
100644
(file)
--- a/
source/unres/src-HCD-5D/checkder_p.F
+++ b/
source/unres/src-HCD-5D/checkder_p.F
@@
-132,6
+132,7
@@
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
c aincr=1.0D-7
print '("Calling CHECK_ECARTINT",1pd12.3)',aincr
write (iout,'("Calling CHECK_ECARTINT",1pd12.3)') aincr
+ call cartprint
nf=0
icall=0
call geom_to_var(nvar,x)
nf=0
icall=0
call geom_to_var(nvar,x)
@@
-212,6
+213,14
@@
c call flush(iout)
enddo
enddo
endif
enddo
enddo
endif
+c write (iout,*) "Vector dc"
+c do i=0,nres
+c write (iout,'(i5,2(3f10.5,5x))')
+c & i,(dc(j,i),j=1,3),(dc(j,i+nres),j=1,3)
+c enddo
+c write (iout,*) "Coordinates after chainbuild_cart"
+c call chainbuild_cart
+c call cartprint
write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
do i=0,nres
print *,i
write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
do i=0,nres
print *,i