include 'COMMON.CONTROL'
include 'COMMON.SBRIDGE'
include 'COMMON.IOUNITS'
+ include 'COMMON.SPLITELE'
logical file_exist
C Read force-field parameters except weights
call parmread
include 'COMMON.FFIELD'
include 'COMMON.INTERACT'
include 'COMMON.SETUP'
+ include 'COMMON.SPLITELE'
COMMON /MACHSW/ KDIAG,ICORFL,IXDR
character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
character*80 ucase
refstr=pdbref .or. (index(controlcard,'REFSTR').gt.0)
indpdb=index(controlcard,'PDBSTART')
extconf=(index(controlcard,'EXTCONF').gt.0)
+ AFMlog=(index(controlcard,'AFM'))
+ selfguide=(index(controlcard,'SELFGUIDE'))
+ print *,'AFMlog',AFMlog,selfguide,"KUPA"
call readi(controlcard,'IPRINT',iprint,0)
call readi(controlcard,'MAXGEN',maxgen,10000)
call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
i2ndstr=index(controlcard,'USE_SEC_PRED')
gradout=index(controlcard,'GRADOUT').gt.0
gnorm_check=index(controlcard,'GNORM_CHECK').gt.0
+C DISTCHAINMAX become obsolete for periodic boundry condition
call reada(controlcard,'DISTCHAINMAX',distchainmax,5.0d0)
+C Reading the dimensions of box in x,y,z coordinates
+ call reada(controlcard,'BOXX',boxxsize,100.0d0)
+ call reada(controlcard,'BOXY',boxysize,100.0d0)
+ call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+c Cutoff range for interactions
+ call reada(controlcard,"R_CUT",r_cut,15.0d0)
+ call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+ call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
+ call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+ if (lipthick.gt.0.0d0) then
+ bordliptop=(boxzsize+lipthick)/2.0
+ bordlipbot=bordliptop-lipthick
+C endif
+ if ((bordliptop.gt.boxzsize).or.(borlipbot.lt.0.0))
+ & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
+ buflipbot=bordlipbot+lipbufthick
+ bufliptop=bordliptop-lipbufthick
+ if ((lipbufthick*2.0d0).gt.lipthick)
+ &write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
+ endif
+ write(iout,*) "bordliptop=",bordliptop
+ write(iout,*) "bordlipbot=",bordlipbot
+ write(iout,*) "bufliptop=",bufliptop
+ write(iout,*) "buflipbot=",buflipbot
+
+
if (me.eq.king .or. .not.out1file )
& write (iout,*) "DISTCHAINMAX",distchainmax
ntime_split0=ntime_split
call readi(controlcard,"MAXTIME_SPLIT",maxtime_split,64)
ntime_split0=ntime_split
- call reada(controlcard,"R_CUT",r_cut,2.0d0)
- call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+c call reada(controlcard,"R_CUT",r_cut,2.0d0)
+c call reada(controlcard,"LAMBDA",rlamb,0.3d0)
rest = index(controlcard,"REST").gt.0
tbf = index(controlcard,"TBF").gt.0
usampl = index(controlcard,"USAMPL").gt.0
call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
call reada(weightcard,'TEMP0',temp0,300.0d0)
+ call reada(weightcard,'WLT',wliptran,0.0D0)
if (index(weightcard,'SOFT').gt.0) ipot=6
C 12/1/95 Added weight for the multi-body term WCORR
call reada(weightcard,'WCORRH',wcorr,1.0D0)
call flush(iout)
if (constr_dist.gt.0) call read_dist_constr
write (iout,*) "After read_dist_constr nhpb",nhpb
+ if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
call hpb_partition
if(me.eq.king.or..not.out1file)
& write (iout,*) 'Contact order:',co
40 continue
endif
#else
- do itrial=1,100
- itmp=1
- call gen_rand_conf(itmp,*30)
- goto 40
- 30 write (iout,*) 'Failed to generate random conformation',
- & ', itrial=',itrial
- write (*,*) 'Failed to generate random conformation',
- & ', itrial=',itrial
- enddo
- write (iout,'(a,i3,a)') 'Processor:',me,
- & ' error in generating random conformation.'
- write (*,'(a,i3,a)') 'Processor:',me,
+ write (*,'(a)')
& ' error in generating random conformation.'
stop
40 continue
open (ielep,file=elename,status='old',readonly)
call getenv_loc('SIDEPAR',sidename)
open (isidep,file=sidename,status='old',readonly)
+ call getenv_loc('LIPTRANPAR',liptranname)
+ open (iliptranpar,file=liptranname,status='old',action='read')
#ifndef CRYST_SC
call getenv_loc('ROTPARPDB',rotname_pdb)
open (irotam_pdb,file=rotname_pdb,status='old',action='read')
mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
if (lentmp.gt.0)
- & call copy_to_tmp(pref_orig(:ile(pref_orig))//'_'//pot(:lenpot)//
+ & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
& //'.stat')
rest2name=prefix(:ilen(prefix))//'.rst'
if(usampl) then
include 'COMMON.MD'
open(irest2,file=rest2name,status='unknown')
read(irest2,*) totT,EK,potE,totE,t_bath
+ totTafm=totT
do i=1,2*nres
read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
enddo
enddo
return
end
+C---------------------------------------------------------------------------
+ subroutine read_afminp
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SBRIDGE'
+ character*320 afmcard
+ print *, "wchodze"
+ call card_concat(afmcard)
+ call readi(afmcard,"BEG",afmbeg,0)
+ call readi(afmcard,"END",afmend,0)
+ call reada(afmcard,"FORCE",forceAFMconst,0.0d0)
+ call reada(afmcard,"VEL",velAFMconst,0.0d0)
+ print *,'FORCE=' ,forceAFMconst
+CCCC NOW PROPERTIES FOR AFM
+ distafminit=0.0d0
+ do i=1,3
+ distafminit=(c(i,afmend)-c(i,afmbeg))**2+distafminit
+ enddo
+ distafminit=dsqrt(distafminit)
+ print *,'initdist',distafminit
+ return
+ end
+
c-------------------------------------------------------------------------------
subroutine read_dist_constr
implicit real*8 (a-h,o-z)
projects / unres.git / blobdiff