Merge branch 'AFM' into multichain

[unres.git] / source / unres / src_MD-M / readrtns_CSA.F

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 68d63c4..6ab2a4e 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -137,6 +137,9 @@ 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'))
+      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)
@@ -224,6 +227,25 @@ C Reading the dimensions of box in x,y,z coordinates
 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
       
@@ -586,6 +608,7 @@ 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)
@@ -935,6 +958,7 @@ 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).or.(selfguide.gt.0)) call read_afminp
         call hpb_partition
         if(me.eq.king.or..not.out1file)
      &   write (iout,*) 'Contact order:',co
@@ -1972,6 +1996,8 @@ 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')
@@ -2176,6 +2202,7 @@ c-------------------------------------------------------------------------------
       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
@@ -2231,6 +2258,36 @@ 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)
+      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)