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ctest ene multichain
[unres.git]
/
source
/
unres
/
src_MD
/
readrtns.F
diff --git
a/source/unres/src_MD/readrtns.F
b/source/unres/src_MD/readrtns.F
index
1d75b9a
..
93ed3a4
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-150,6
+150,7
@@
C Set up the time limit (caution! The time must be input in minutes!)
modecalc=1
refstr=.true.
endif
modecalc=1
refstr=.true.
endif
+ call reada(controlcard,"CHECKGRAD_INC",checkgrad_inc,1.0d-4)
if (index(controlcard,'CHECKGRAD').gt.0) then
modecalc=5
if (index(controlcard,'CART').gt.0) then
if (index(controlcard,'CHECKGRAD').gt.0) then
modecalc=5
if (index(controlcard,'CART').gt.0) then
@@
-2681,8
+2682,14
@@
c write (iout,*) "j",j," k",k
endif
enddo
do i=1,ndist_
endif
enddo
do i=1,ndist_
+ if (constr_dist.eq.11) then
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+ & ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
+ fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+ else
read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
& ibecarb(i),forcon(nhpb+1)
read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
& ibecarb(i),forcon(nhpb+1)
+ endif
if (forcon(nhpb+1).gt.0.0d0) then
nhpb=nhpb+1
if (ibecarb(i).gt.0) then
if (forcon(nhpb+1).gt.0.0d0) then
nhpb=nhpb+1
if (ibecarb(i).gt.0) then
@@
-2697,8
+2704,14
@@
c write (iout,*) "j",j," k",k
if (.not.out1file .or. me.eq.king) then
#endif
do i=1,nhpb
if (.not.out1file .or. me.eq.king) then
#endif
do i=1,nhpb
+ if (constr_dist.eq.11) then
+ write (iout,'(a,3i5,2f8.2,i2,2f10.1)') "+dist.constr11 ",
+ & i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i),
+ & fordepth(i)
+ else
write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
& i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
& i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
+ endif
enddo
call flush(iout)
#ifdef MPI
enddo
call flush(iout)
#ifdef MPI