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Lorentzian restraints on distances in wham
[unres.git]
/
source
/
wham
/
src
/
molread_zs.F
diff --git
a/source/wham/src/molread_zs.F
b/source/wham/src/molread_zs.F
index
5f2a4de
..
61609f1
100644
(file)
--- a/
source/wham/src/molread_zs.F
+++ b/
source/wham/src/molread_zs.F
@@
-375,7
+375,7
@@
c-------------------------------------------------------------------------------
integer ifrag_(2,100),ipair_(2,100)
double precision wfrag_(100),wpair_(100)
character*500 controlcard
integer ifrag_(2,100),ipair_(2,100)
double precision wfrag_(100),wpair_(100)
character*500 controlcard
-c write (iout,*) "Calling read_dist_constr"
+ write (iout,*) "Calling read_dist_constr",constr_dist
c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
c call flush(iout)
call card_concat(controlcard,.true.)
c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
c call flush(iout)
call card_concat(controlcard,.true.)
@@
-471,8
+471,14
@@
c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
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
@@
-484,8
+490,14
@@
c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
endif
enddo
do i=1,nhpb
endif
enddo
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)
return
enddo
call flush(iout)
return