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Adam's cluster & unres corrections
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
stochfric.F
diff --git
a/source/unres/src-HCD-5D/stochfric.F
b/source/unres/src-HCD-5D/stochfric.F
index
b8069d9
..
c83e9ce
100644
(file)
--- a/
source/unres/src-HCD-5D/stochfric.F
+++ b/
source/unres/src-HCD-5D/stochfric.F
@@
-25,7
+25,7
@@
include 'COMMON.IOUNITS'
#ifdef FIVEDIAG
integer iposc,ichain,n,innt,inct
include 'COMMON.IOUNITS'
#ifdef FIVEDIAG
integer iposc,ichain,n,innt,inct
- double precision v_work(3,maxres2),vvec(maxres2_chain),rs(maxres2)
+ double precision v_work(3,maxres2),vvec(maxres2),rs(maxres2)
#else
double precision gamvec(MAXRES6)
common /syfek/ gamvec
#else
double precision gamvec(MAXRES6)
common /syfek/ gamvec
@@
-70,6
+70,9
@@
c write (iout,*) "friction_force j",j," ichain",ichain,
c & " n",n," iposc",iposc,iposc+n-1
innt=chain_border(1,ichain)
inct=chain_border(2,ichain)
c & " n",n," iposc",iposc,iposc+n-1
innt=chain_border(1,ichain)
inct=chain_border(2,ichain)
+c diagnostics
+c innt=chain_border(1,1)
+c inct=chain_border(2,1)
do i=innt,inct
vvec(ind+1)=v_work(j,i)
ind=ind+1
do i=innt,inct
vvec(ind+1)=v_work(j,i)
ind=ind+1
@@
-324,6
+327,10
@@
c Compute the stochastic forces acting on bodies. Store in force.
innt=chain_border(1,ichain)
inct=chain_border(2,ichain)
iposc=iposd_chain(ichain)
innt=chain_border(1,ichain)
inct=chain_border(2,ichain)
iposc=iposd_chain(ichain)
+c for debugging only
+c innt=chain_border(1,1)
+c inct=chain_border(2,1)
+c iposc=iposd_chain(1)
c write (iout,*)"stochastic_force ichain=",ichain," innt",innt,
c & " inct",inct," iposc",iposc
do j=1,3
c write (iout,*)"stochastic_force ichain=",ichain," innt",innt,
c & " inct",inct," iposc",iposc
do j=1,3
@@
-489,6
+496,10
@@
c------------------------------------------------------------------
double precision time00
#endif
include 'DIMENSIONS'
double precision time00
#endif
include 'DIMENSIONS'
+#ifndef FIVEDIAG
+ integer mmaxres2
+ parameter (mmaxres2=(maxres2*(maxres2+1)/2))
+#endif
include 'COMMON.VAR'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.VAR'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
@@
-518,7
+529,7
@@
c save licznik
integer IERROR
integer i,j,k,l,ind,ind1,m,ii,iti,it,nzero,innt,inct
integer ichain,nind
integer IERROR
integer i,j,k,l,ind,ind1,m,ii,iti,it,nzero,innt,inct
integer ichain,nind
- logical lprn /.true./
+ logical lprn /.false./
double precision dtdi,gamvec(MAXRES2)
common /syfek/ gamvec
#ifndef FIVEDIAG
double precision dtdi,gamvec(MAXRES2)
common /syfek/ gamvec
#ifndef FIVEDIAG