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Adam's changes from nostromo to wham with homology
[unres.git]
/
source
/
wham
/
src
/
readrtns.F
diff --git
a/source/wham/src/readrtns.F
b/source/wham/src/readrtns.F
index
9fa6137
..
3d308b4
100644
(file)
--- a/
source/wham/src/readrtns.F
+++ b/
source/wham/src/readrtns.F
@@
-93,6
+93,9
@@
call readi(controlcard,'CONSTR_DIST',constr_dist,0)
write (iout,*) "with_dihed_constr ",with_dihed_constr,
& " CONSTR_DIST",constr_dist
call readi(controlcard,'CONSTR_DIST',constr_dist,0)
write (iout,*) "with_dihed_constr ",with_dihed_constr,
& " CONSTR_DIST",constr_dist
+ call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
+ write (iout,*) "with_homology_constr ",with_dihed_constr,
+ & " CONSTR_HOMOLOGY",constr_homology
refstr = index(controlcard,'REFSTR').gt.0
pdbref = index(controlcard,'PDBREF').gt.0
dyn_ss=(index(controlcard,'DYN_SS').gt.0)
refstr = index(controlcard,'REFSTR').gt.0
pdbref = index(controlcard,'PDBREF').gt.0
dyn_ss=(index(controlcard,'DYN_SS').gt.0)
@@
-144,6
+147,11
@@
C
endif
replica(iparm)=index(controlcard,"REPLICA").gt.0
umbrella(iparm)=index(controlcard,"UMBRELLA").gt.0
endif
replica(iparm)=index(controlcard,"REPLICA").gt.0
umbrella(iparm)=index(controlcard,"UMBRELLA").gt.0
+ if (umbrella(iparm) .and. homol_nset.gt.1) then
+ umbrella(iparm) = .false.
+ write (iout,*)
+ & "Replica in homology restraints weights UMBRELLA ignored,",iparm
+ endif
read_iset(iparm)=index(controlcard,"READ_ISET").gt.0
write (iout,*) "nQ",nQ," nT",nT_h(iparm)," replica ",
& replica(iparm)," umbrella ",umbrella(iparm),
read_iset(iparm)=index(controlcard,"READ_ISET").gt.0
write (iout,*) "nQ",nQ," nT",nT_h(iparm)," replica ",
& replica(iparm)," umbrella ",umbrella(iparm),
@@
-186,6
+194,15
@@
C
call flush(iout)
enddo
call flush(iout)
enddo
+ write (iout,*) "HOMOL_NSET",homol_nset
+ if (homol_nset.gt.1) then
+ write (iout,*) "HOMOL_NSET: nT_h",nT_h(iparm)
+ do ib=1,nT_h(iparm)
+ nR(ib,iparm)=homol_nset
+ write (iout,*) "iparm",iparm," ib",ib," nR",nR(ib,iparm)
+ enddo
+ endif
+
enddo
if (hamil_rep) then
enddo
if (hamil_rep) then
@@
-235,7
+252,7
@@
c-----------------------------------------------------------------------------
include "COMMON.NAMES"
include "COMMON.FREE"
include "COMMON.OBCINKA"
include "COMMON.NAMES"
include "COMMON.FREE"
include "COMMON.OBCINKA"
- character*64 nazwa
+ character*128 nazwa
character*16000 controlcard
integer i,ii,ib,iR,iparm,ilen,iroof,nthr,npars
external ilen,iroof
character*16000 controlcard
integer i,ii,ib,iR,iparm,ilen,iroof,nthr,npars
external ilen,iroof
@@
-338,7
+355,7
@@
c-------------------------------------------------------------------------------
include "COMMON.PROTFILES"
include "COMMON.PROT"
include "COMMON.FREE"
include "COMMON.PROTFILES"
include "COMMON.PROT"
include "COMMON.FREE"
- character*64 bprotfile_temp
+ character*128 bprotfile_temp
character*3 liczba,liczba2
character*2 liczba1
integer iunit,islice
character*3 liczba,liczba2
character*2 liczba1
integer iunit,islice
@@
-398,7
+415,8
@@
c-------------------------------------------------------------------------------
include "COMMON.SBRIDGE"
include "COMMON.OBCINKA"
real*4 csingle(3,maxres2)
include "COMMON.SBRIDGE"
include "COMMON.OBCINKA"
real*4 csingle(3,maxres2)
- character*64 nazwa,bprotfile_temp
+ character*64 nazwa
+ character*128 bprotfile_temp
character*3 liczba
character*2 liczba1
integer i,j,ii,jj(maxslice),k,kk(maxslice),l,
character*3 liczba
character*2 liczba1
integer i,j,ii,jj(maxslice),k,kk(maxslice),l,