include "COMMON.FREE"
include "COMMON.CONTROL"
include "COMMON.ENERGIES"
+ include "COMMON.SBRIDGE"
character*800 controlcard
integer i,j,k,ii,n_ene_found
integer ind,itype1,itype2,itypf,itypsc,itypp
call reada(controlcard,"DELTA",delta,1.0d-2)
call readi(controlcard,"EINICHECK",einicheck,2)
call reada(controlcard,"DELTRMS",deltrms,5.0d-2)
+ call readi(controlcard,"NGRIDT",NGridT,400)
+ call reada(controlcard,"STARTGRIDT",StartGridT,200.0d0)
+ call reada(controlcard,"DELTA_T",Delta_T,1.0d0)
call reada(controlcard,"DELTRGY",deltrgy,5.0d-2)
call readi(controlcard,"RESCALE",rescale_mode,1)
check_conf=index(controlcard,"NO_CHECK_CONF").eq.0
entfile=index(controlcard,"ENTFILE").gt.0
zscfile=index(controlcard,"ZSCFILE").gt.0
with_dihed_constr = index(controlcard,"WITH_DIHED_CONSTR").gt.0
- write (iout,*) "with_dihed_constr ",with_dihed_constr
+ 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)
+C /06/28/2013 Adasko: dyn_ss is keyword allowing to break and create bond
+C disulfide bond. Note that in conterary to dynamics this in
+C CONTROLCARD. The bond are read in molread_zs.F
+ call flush(iout)
return
end
c------------------------------------------------------------------------------
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),
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
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
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
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,