First trial to introduce steered MD non successful

[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 9c34d47..6a6efd9 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)
@@ -237,6 +240,12 @@ C      endif
       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
       
@@ -949,6 +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
@@ -2247,6 +2257,36 @@ 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)