X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=85e9ee36816de435d089a9513fed752f20dc471a;hb=84bd5165b1f28ca095851e740cbcc1ff2a6be29c;hp=06a21466a7a5062271da26a20bfad332fc6da51b;hpb=78c6b598700d2c701af6532afb20ebc905a0b8ef;p=unres.git

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 06a2146..85e9ee3 100644
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -8,6 +8,7 @@
       include 'COMMON.CONTROL'
       include 'COMMON.SBRIDGE'
       include 'COMMON.IOUNITS'
+      include 'COMMON.SPLITELE'
       logical file_exist
 C Read force-field parameters except weights
       call parmread
@@ -79,6 +80,7 @@ C
       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
@@ -135,6 +137,8 @@ C Set up the time limit (caution! The time must be input in minutes!)
       refstr=pdbref .or. (index(controlcard,'REFSTR').gt.0)
       indpdb=index(controlcard,'PDBSTART')
       extconf=(index(controlcard,'EXTCONF').gt.0)
+      AFMlog=(index(controlcard,'AFM'))
+      print *,'AFMlog',AFMlog
       call readi(controlcard,'IPRINT',iprint,0)
       call readi(controlcard,'MAXGEN',maxgen,10000)
       call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
@@ -213,7 +217,34 @@ cfmc        modecalc=10
       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
       
@@ -340,8 +371,8 @@ C
       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
@@ -576,6 +607,7 @@ C Read weights of the subsequent energy terms.
        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)
@@ -925,6 +957,7 @@ c        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
         call flush(iout)
         if (constr_dist.gt.0) call read_dist_constr
         write (iout,*) "After read_dist_constr nhpb",nhpb
+        if (AFMlog.gt.0) call read_afminp
         call hpb_partition
         if(me.eq.king.or..not.out1file)
      &   write (iout,*) 'Contact order:',co
@@ -1962,6 +1995,8 @@ C Get parameter filenames and open the parameter files.
       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')
@@ -2221,6 +2256,35 @@ c-------------------------------------------------------------------------------
       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)
+      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)