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Added an option to compile unres, wham, and cluster on the homology branch
[unres.git]
/
source
/
wham
/
src
/
readrtns.F
diff --git
a/source/wham/src/readrtns.F
b/source/wham/src/readrtns.F
index
ad038e2
..
bc964f3
100644
(file)
--- a/
source/wham/src/readrtns.F
+++ b/
source/wham/src/readrtns.F
@@
-147,6
+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),
@@
-189,6
+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