Removed unnecessart code from WHAM ssMD

diff --git a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe
index 9d96d80..f36b6c8 100755 (executable)
Binary files a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe differ

diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f
index a933126..ca3f544 100644 (file)
--- a/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 40360 16
+C 0 40360 17
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.40360 build 16'
-      write(iout,*)'compiled Fri Nov 27 21:15:33 2015'
+      write(iout,*)'Version 0.40360 build 17'
+      write(iout,*)'compiled Sat Nov 28 10:48:32 2015'
       write(iout,*)'compiled by adam@piasek4'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 3.2.0-91-generic '

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index ebb59da..22d7d0f 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -2006,6 +2006,16 @@ C Get parameter filenames and open the parameter files.
       open (ielep,file=elename,status='old',readonly,shared)
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old',readonly,shared)
+      call getenv_loc('LIPTRANPAR',liptranname)
+      open (iliptranpar,file=liptranname,status='old',readonly,shared)
+#ifndef CRYST_SC
+      call getenv_loc('ROTPARPDB',rotname_pdb)
+      open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
+#endif
+#ifndef CRYST_SC
+      call getenv_loc('ROTPARPDB',rotname_pdb)
+      open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
+#endif
 #elif (defined CRAY) || (defined AIX)
       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
      &  action='read')
@@ -2040,8 +2050,18 @@ c      print *,"Processor",myrank," opened file IFOURIER"
 c      print *,"Processor",myrank," opened file IELEP" 
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old',action='read')
+      call getenv_loc('LIPTRANPAR',liptranname)
+      open (iliptranpar,file=liptranname,status='old',action='read')
 c      print *,"Processor",myrank," opened file ISIDEP" 
 c      print *,"Processor",myrank," opened parameter files" 
+#ifndef CRYST_SC
+      call getenv_loc('ROTPARPDB',rotname_pdb)
+      open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
+#ifndef CRYST_SC
+      call getenv_loc('ROTPARPDB',rotname_pdb)
+      open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
 #elif (defined G77)
       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
       open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
@@ -2065,6 +2085,16 @@ C Get parameter filenames and open the parameter files.
       open (ielep,file=elename,status='old')
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old')
+      call getenv_loc('LIPTRANPAR',liptranname)
+      open (iliptranpar,file=liptranname,status='old')
+#ifndef CRYST_SC
+      call getenv_loc('ROTPARPDB',rotname_pdb)
+      open (irotam_pdb,file=rotname_pdb,status='old')
+#endif
+#ifndef CRYST_SC
+      call getenv_loc('ROTPARPDB',rotname_pdb)
+      open (irotam_pdb,file=rotname_pdb,status='old')
+#endif
 #else
       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
      &  readonly)

diff --git a/source/wham/src-M/Makefile_MPICH_ifort b/source/wham/src-M/Makefile_MPICH_ifort
index e24003b..0f5bb30 100644 (file)
--- a/source/wham/src-M/Makefile_MPICH_ifort
+++ b/source/wham/src-M/Makefile_MPICH_ifort
@@ -47,6 +47,7 @@ objects = \
        timing.o \
        read_dist_constr.o \
        permut.o \
+       ssMD.o \
        wham_calc1.o
 
 objects_compar = \

diff --git a/source/wham/src-M/cinfo.f b/source/wham/src-M/cinfo.f
index cdf079d..42b2742 100644 (file)
--- a/source/wham/src-M/cinfo.f
+++ b/source/wham/src-M/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 704
+C 0 0 707
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.0 build 704'
-      write(iout,*)'compiled Sat Oct 31 12:18:25 2015'
+      write(iout,*)'Version 0.0 build 707'
+      write(iout,*)'compiled Sat Nov 28 15:56:16 2015'
       write(iout,*)'compiled by adam@piasek4'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 3.2.0-91-generic '
@@ -52,6 +52,7 @@ C 0 0 704
       write(iout,*)'   timing.o \\'
       write(iout,*)'   read_dist_constr.o \\'
       write(iout,*)'   permut.o \\'
+      write(iout,*)'   ssMD.o \\'
       write(iout,*)'   wham_calc1.o'
       write(iout,*)'objects_compar = \\'
       write(iout,*)'        readrtns_compar.o \\'

diff --git a/source/wham/src-M/read_ref_str.F b/source/wham/src-M/read_ref_str.F
index ac1af61..346530a 100644 (file)
--- a/source/wham/src-M/read_ref_str.F
+++ b/source/wham/src-M/read_ref_str.F
@@ -27,7 +27,7 @@ C
       double precision x(maxvar)
       integer itype_pdb(maxres)
       logical seq_comp
-      integer i,j,k,nres_pdb,iaux
+      integer i,j,k,nres_pdb,iaux,nnt_old,nct_old
       double precision ddsc,dist
       integer ilen,kkk
       external ilen

diff --git a/source/wham/src-M/ssMD.F b/source/wham/src-M/ssMD.F
index bbf3206..303f54b 100644 (file)
--- a/source/wham/src-M/ssMD.F
+++ b/source/wham/src-M/ssMD.F
@@ -762,28 +762,30 @@ c     &       "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i)
 
 c----------------------------------------------------------------------------
 
-#ifdef WHAM
-      subroutine read_ssHist
-      implicit none
-
+c AL 11/26/15 Commented out as per info from AS.
+c#ifdef WHAM
+c      subroutine read_ssHist
+c      implicit none
+c
 c     Includes
-      include 'DIMENSIONS'
-      include "DIMENSIONS.FREE"
-      include 'COMMON.FREE'
-
-c     Local variables
-      integer i,j
-      character*80 controlcard
-
-      do i=1,dyn_nssHist
-        call card_concat(controlcard,.true.)
-        read(controlcard,*)
-     &       dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0))
-      enddo
-
-      return
-      end
-#endif
+c      include 'DIMENSIONS'
+c      include "DIMENSIONS.FREE"
+c      include 'COMMON.FREE'
+c      integer dyn_nsshist,dyn_sshist(10,0:10)
+c
+cc     Local variables
+c      integer i,j
+c      character*80 controlcard
+c
+c      do i=1,dyn_nssHist
+c        call card_concat(controlcard,.true.)
+c        read(controlcard,*)
+c     &       dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0))
+c      enddo
+c
+c      return
+c      end
+c#endif
 
 c----------------------------------------------------------------------------