projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
multichain cleaning output
[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
b51386c
..
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
@@
-2739,6
+2752,7
@@
c & sigma_odl_temp(maxres,maxres,max_template)
logical lprn /.true./
integer ilen
external ilen
logical lprn /.true./
integer ilen
external ilen
+ logical liiflag
c
c FP - Nov. 2014 Temporary specifications for new vars
c
c
c FP - Nov. 2014 Temporary specifications for new vars
c
@@
-3051,22
+3065,34
@@
c shift data in all arrays
c
if (waga_dist.ne.0.0d0) then
ii=0
c
if (waga_dist.ne.0.0d0) then
ii=0
+ liiflag=.true.
do i=nnt,nct-2
do j=i+2,nct
ii=ii+1
do i=nnt,nct-2
do j=i+2,nct
ii=ii+1
- if (ii_in_use(ii).eq.0) then
- do ki=ii,lim_odl-1
- ires_homo(ki)=ires_homo(ki+1)
- jres_homo(ki)=jres_homo(ki+1)
- ii_in_use(ki)=ii_in_use(ki+1)
+ if (ii_in_use(ii).eq.0.and.liiflag) then
+ liiflag=.false.
+ iistart=ii
+ endif
+ if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+ & .not.liiflag.and.ii.eq.lim_odl) then
+ if (ii.eq.lim_odl) then
+ iishift=ii-iistart+1
+ else
+ iishift=ii-iistart
+ endif
+ liiflag=.true.
+ do ki=iistart,lim_odl-iishift
+ ires_homo(ki)=ires_homo(ki+iishift)
+ jres_homo(ki)=jres_homo(ki+iishift)
+ ii_in_use(ki)=ii_in_use(ki+iishift)
do k=1,constr_homology
do k=1,constr_homology
- odl(k,ki)=odl(k,ki+1)
- sigma_odl(k,ki)=sigma_odl(k,ki+1)
- l_homo(k,ki)=l_homo(k,ki+1)
+ odl(k,ki)=odl(k,ki+iishift)
+ sigma_odl(k,ki)=sigma_odl(k,ki+iishift)
+ l_homo(k,ki)=l_homo(k,ki+iishift)
enddo
enddo
enddo
enddo
- ii=ii-1
- lim_odl=lim_odl-1
+ ii=ii-iishift
+ lim_odl=lim_odl-iishift
endif
enddo
enddo
endif
enddo
enddo