MULTCONF for cx files

diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index 0ceb38c..7bd8416 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index 9508491..ff77e62 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 1 9
+C 3 1 23
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.1 build 9'
-      write(iout,*)'compiled Mon Sep 24 13:56:56 2012'
+      write(iout,*)'Version 3.1 build 23'
+      write(iout,*)'compiled Thu Oct  4 14:48:56 2012'
       write(iout,*)'compiled by czarek@piasek3'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.32-42-generic '

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index 69d7802..d26f57f 100644 (file)
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -369,6 +369,124 @@ c-----------------------------------------------------------------
 #endif
       return
       end
+c-----------------------------------------------
+      subroutine read_cx(ixdrf,*)
+c     xdrfopen should be called before this subroutine
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+#ifdef MPI
+      include 'mpif.h'
+      include 'COMMON.SETUP'
+#else
+      parameter (me=0)
+#endif
+      include 'COMMON.CHAIN'
+      include 'COMMON.INTERACT'
+      include 'COMMON.NAMES'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.HEADER'
+      include 'COMMON.SBRIDGE'
+      include 'COMMON.DISTFIT'
+      include 'COMMON.MD'
+      include 'COMMON.LOCAL'
+      double precision time
+      integer iret,itmp
+      real xcoord(3,maxres2+2),prec
+      real r_time,r_potE,r_uconst,r_uconst_back,r_t_bath
+
+
+#ifdef AIX
+c      call xdrfopen_(ixdrf,cartname, "r", iret)
+      call xdrffloat_(ixdrf, r_time, iret)
+      if(iret.eq.0) return1
+
+      call xdrffloat_(ixdrf, r_potE), iret)
+      call xdrffloat_(ixdrf, r_uconst), iret)
+      call xdrffloat_(ixdrf, r_uconst_back), iret)
+      call xdrffloat_(ixdrf, r_t_bath), iret)
+      call xdrfint_(ixdrf, nss, iret) 
+      do j=1,nss
+        call xdrfint_(ixdrf, ihpb(j), iret)
+        call xdrfint_(ixdrf, jhpb(j), iret)
+      enddo
+      call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
+      do i=1,nfrag
+        call xdrffloat_(ixdrf, real(qfrag(i)), iret)
+      enddo
+      do i=1,npair
+        call xdrffloat_(ixdrf, real(qpair(i)), iret)
+      enddo
+      do i=1,nfrag_back
+        call xdrffloat_(ixdrf, real(utheta(i)), iret)
+        call xdrffloat_(ixdrf, real(ugamma(i)), iret)
+        call xdrffloat_(ixdrf, real(uscdiff(i)), iret)
+      enddo
+#else
+c      call xdrfopen(ixdrf,cartname, "r", iret)
+      call xdrffloat(ixdrf, r_time, iret)
+      if(iret.eq.0) return1
+
+      call xdrffloat(ixdrf, r_potE, iret)
+      call xdrffloat(ixdrf, r_uconst, iret)
+      call xdrffloat(ixdrf, r_uconst_back, iret)
+      call xdrffloat(ixdrf, r_t_bath, iret)
+      call xdrfint(ixdrf, nss, iret) 
+      do j=1,nss
+        call xdrfint(ixdrf, ihpb(j), iret)
+        call xdrfint(ixdrf, jhpb(j), iret)
+      enddo
+      call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
+      do i=1,nfrag
+        call xdrffloat(ixdrf, real(qfrag(i)), iret)
+      enddo
+      do i=1,npair
+        call xdrffloat(ixdrf, real(qpair(i)), iret)
+      enddo
+      do i=1,nfrag_back
+        call xdrffloat(ixdrf, real(utheta(i)), iret)
+        call xdrffloat(ixdrf, real(ugamma(i)), iret)
+        call xdrffloat(ixdrf, real(uscdiff(i)), iret)
+      enddo
+#endif
+      prec=10000.0
+
+      itmp=nres+nct-nnt+1
+#ifdef AIX
+      call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret)
+c      call xdrfclose_(ixdrf, iret)
+#else
+      call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret)
+c      call xdrfclose(ixdrf, iret)
+#endif
+
+      do i=1,nres
+       do j=1,3
+        c(j,i)=xcoord(j,i)
+       enddo
+      enddo
+      do i=nnt,nct
+       do j=1,3
+        c(j,i+nres)=xcoord(j,nres+i-nnt+1)
+       enddo
+      enddo
+
+      call int_from_cart1(.false.)
+
+      do i=1,nres-1
+        do j=1,3
+          dc(j,i)=c(j,i+1)-c(j,i)
+          dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+        enddo
+      enddo
+      do i=2,nres-1
+        do j=1,3
+          dc(j,i+nres)=c(j,i+nres)-c(j,i)
+          dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+        enddo
+      enddo
+
+      return
+      end
 #endif
 c-----------------------------------------------------------------
       subroutine statout(itime)

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index b14c040..f5fd355 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -407,7 +407,16 @@ c---------------------------------------------------------------------------
       endif
 
       close (intin)
-      open(intin,file=intinname,status='old')
+      if (read_cart) then
+         iconf=0
+#ifdef AIX
+         call xdrfopen_(ixdrf,intinname, "r", iret)
+#else
+         call xdrfopen(ixdrf,intinname, "r", iret)
+#endif
+      else
+         open(intin,file=intinname,status='old')
+      endif
       write (istat,'(a5,30a12)')"#    ",
      &  (wname(print_order(i)),i=1,nprint_ene)
       if (refstr) then
@@ -422,21 +431,15 @@ c---------------------------------------------------------------------------
       if (.not.minim) then
         do while (.not. eof)
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
-            if (nfgtasks.gt.1)
-     &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-            call int_from_cart1(.false.)
+            call read_cx(ixdrf,*1100)
+            iconf=iconf+1
           else
             read (intin,'(i5)',end=1100,err=1100) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
             call chainbuild
           endif
-          write (iout,'(a,i7)') 'Conformation #',iconf
+          write (iout,'(/a,i7)') 'Conformation #',iconf
           call etotal(energy(0))
           call briefout(iconf,energy(0))
           call enerprint(energy(0))
@@ -467,14 +470,9 @@ c      do n=1,nzsc
         mm=mm+1
         if (mm.lt.nodes) then
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
-            if (nfgtasks.gt.1) 
-     &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-            call int_from_cart1(.false.)
+            call read_cx(ixdrf,*11)
+            iconf=iconf+1
+            call geom_to_var(nvar,varia)
           else
             read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
@@ -539,14 +537,9 @@ c          if (minim) call briefout(it,etot)
 
           imm=imm-1
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
-            call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
-            if (nfgtasks.gt.1)
-     &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-            call int_from_cart1(.false.)
+            call read_cx(ixdrf,*11)
+            iconf=iconf+1
+            call geom_to_var(nvar,varia)
           else
             read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
@@ -639,11 +632,6 @@ c Broadcast the order to compute internal coordinates to the slaves.
           if (read_cart) then
             read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
             call read_x(intin,*11)
-#ifdef MPI
-c Broadcast the order to compute internal coordinates to the slaves.
-            if (nfgtasks.gt.1)
-     &        call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
             call int_from_cart1(.false.)
           else
             read (intin,'(i5)',end=1100,err=1100) iconf