X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=6ab2a4e92beb525bc04d6bf01117d80088d497e6;hb=8aafca27bccb6ad8deb5a7c8ead021d301ed4afc;hp=d02b83fe23a7068692fd6177a01afd635e53a0ff;hpb=d7d33ac73e7386cf74bb07da09b67fa6619a0b11;p=unres.git

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index d02b83f..6ab2a4e 100644
--- 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)
@@ -955,6 +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
@@ -2198,6 +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
@@ -2253,6 +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)