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[unres.git]
/
source
/
unres
/
src_MD-M-SAXS-homology
/
minimize_p.F
diff --git
a/source/unres/src_MD-M-SAXS-homology/minimize_p.F
b/source/unres/src_MD-M-SAXS-homology/minimize_p.F
index
3de233f
..
f9faf7c
100644
(file)
--- a/
source/unres/src_MD-M-SAXS-homology/minimize_p.F
+++ b/
source/unres/src_MD-M-SAXS-homology/minimize_p.F
@@
-24,7
+24,7
@@
external func,gradient,fdum
external func_restr,grad_restr
logical not_done,change,reduce
external func,gradient,fdum
external func_restr,grad_restr
logical not_done,change,reduce
- common /przechowalnia/ v
+c common /przechowalnia/ v
icall = 1
icall = 1
@@
-70,7
+70,7
@@
c v(25)=4.0D0
if (rtolf.eq.0.0D0) rtolf=1.0D-4
v(32)=rtolf
* controls initial step size
if (rtolf.eq.0.0D0) rtolf=1.0D-4
v(32)=rtolf
* controls initial step size
- v(35)=1.0D-1
+ v(35)=1.0D-1
* large vals of d correspond to small components of step
do i=1,nphi
d(i)=1.0D-1
* large vals of d correspond to small components of step
do i=1,nphi
d(i)=1.0D-1
@@
-256,7
+256,8
@@
c call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block)
real*8 urparm(1)
dimension x(maxvar)
c if (jjj.gt.0) then
real*8 urparm(1)
dimension x(maxvar)
c if (jjj.gt.0) then
-c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
+c write (iout,*) "in func x"
+c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
c endif
nfl=nf
icg=mod(nf,2)+1
c endif
nfl=nf
icg=mod(nf,2)+1
@@
-269,8
+270,9
@@
cd write (iout,*) 'ETOTAL called from FUNC'
call sum_gradient
f=energia(0)
c if (jjj.gt.0) then
call sum_gradient
f=energia(0)
c if (jjj.gt.0) then
-c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
-c write (iout,*) 'f=',etot
+c write (iout,*) "upon exit from func"
+c write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
+c write (iout,*) 'f=',f
c jjj=0
c endif
return
c jjj=0
c endif
return