Merge branch 'adam' into devel

Merging adam with devel
Conflicts:
	source/unres/src_CSA/readrtns_csa.F

diff --git a/CMakeLists.txt b/CMakeLists.txt
new file mode 100644 (file)
index 0000000..631ddb6
--- /dev/null
+++ b/CMakeLists.txt
@@ -0,0 +1,30 @@
+#
+# CMake project file for UNRES 
+#
+cmake_minimum_required(VERSION 2.8)
+
+project(unrespack C Fortran)
+set(UNRES_MAJOR 3)
+set(UNRES_MINOR 1)
+set(UNRES_PATCH 0)
+set(UNRES_VERSION ${SIMPLE_MAJOR}.${SIMPLE_MINOR}.${SIMPLE_PATCH})
+
+enable_language (Fortran)
+
+# make sure that the default is a RELEASE
+if (NOT CMAKE_BUILD_TYPE)
+  set (CMAKE_BUILD_TYPE RELEASE CACHE STRING
+      "Choose the type of build, options are: None Debug Release."
+      FORCE)
+endif (NOT CMAKE_BUILD_TYPE)
+
+
+# Set the force field
+if (NOT UNRES_FF)
+  set(UNRES_FF "GAB" "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y " )
+  #message ( "Please set the Force field (UNRES_FF) to : GAB, 0ELE" )
+endif (NOT UNRES_FF)
+
+add_subdirectory(source)
+ 
+

diff --git a/Changelog b/Changelog
new file mode 100644 (file)
index 0000000..190290a
--- /dev/null
+++ b/Changelog
@@ -0,0 +1,3 @@
+3/4/2012: hotfixes and examples added
+
+4/4/2012: unres_MD source code tidied and uniform Makefiles for the 1GAB/4P and 1E0L_1L2Y force field created for gfortran (single-processor version) and ifort (single-processor and MPICH version) compilers.

diff --git a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
index 59d3545..50cc426 100755 (executable)
Binary files a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe and b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe differ

diff --git a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam
new file mode 100755 (executable)
index 0000000..59d3545
Binary files /dev/null and b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam differ

diff --git a/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe b/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe
deleted file mode 100755 (executable)
index abdc61b..0000000
Binary files a/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe and /dev/null differ

diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
new file mode 100644 (file)
index 0000000..63e5054
--- /dev/null
+++ b/source/CMakeLists.txt
@@ -0,0 +1,5 @@
+#
+# CMake project file for UNRES
+#
+
+add_subdirectory(unres) 

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
new file mode 100644 (file)
index 0000000..41e1c5a
--- /dev/null
+++ b/source/unres/CMakeLists.txt
@@ -0,0 +1,5 @@
+#
+# CMake project file for UNRES
+#
+
+add_subdirectory(src_MD) 

diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F
index a070596..6e222d4 100644 (file)
--- a/source/unres/src_CSA/readrtns_csa.F
+++ b/source/unres/src_CSA/readrtns_csa.F
@@ -577,8 +577,13 @@ C     Juyong:READ read_info
 C     READ fragment information!!
 C     both routines should be in dfa.F file!!
 
+<<<<<<< HEAD
+      if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
+     &            wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+=======
       if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0
      &      .and. wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+>>>>>>> adam
        call init_dfa_vars
        print*, 'init_dfa_vars finished!'
        call read_dfa_info

diff --git a/source/unres/src_CSA/unres_csa.F b/source/unres/src_CSA/unres_csa.F
index 00f9e19..ce55133 100644 (file)
--- a/source/unres/src_CSA/unres_csa.F
+++ b/source/unres/src_CSA/unres_csa.F
@@ -443,7 +443,8 @@ c         print *,'result received from worker ',man,' sending now'
           iconf=ind(2)
           write (iout,*)
           write (iout,*)
-          write (iout,*) 'Conformation #',iconf,ind(5)
+          write (iout,*) 'Conformation #',iconf," sumsl return code ",
+     &                      ind(5)
 
           etot=energy(0)
           call enerprint(energy(0))
@@ -461,14 +462,14 @@ c         print *,'result received from worker ',man,' sending now'
 
           imm=imm-1
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
+            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
             call read_x(intin,*11)
 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)
             call int_from_cart1(.false.)
           else
-            read (intin,'(i5)',end=1101,err=1101) iconf
+            read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
             call chainbuild
@@ -512,7 +513,8 @@ c Broadcast the order to compute internal coordinates to the slaves.
         iconf=ind(2)
         write (iout,*)
         write (iout,*)
-        write (iout,*) 'Conformation #',iconf,ind(5)
+        write (iout,*) 'Conformation #',iconf," sumsl return code ",
+     &                  ind(5)
 
         etot=energy(0)
         call enerprint(energy(0))

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
new file mode 100644 (file)
index 0000000..147ca4c
--- /dev/null
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -0,0 +1,49 @@
+#
+# CMake project file for UNRES
+#
+
+enable_language (Fortran)
+
+# Set sources
+set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f 
+       initialize_p.F matmult.f readrtns.F parmread.F gen_rand_conf.F
+       printmat.f map.f pinorm.f randgens.f rescode.f intcor.f timing.F
+       misc.f intlocal.f cartder.F checkder_p.F econstr_local.F
+       minimize_p.F sumsld.f cored.f rmdd.f geomout.F readpdb.F regularize.F
+       thread.F fitsq.f mcm.F mc.F bond_move.f refsys.f check_sc_distr.f
+       check_bond.f contact.f djacob.f eigen.f blas.f add.f entmcm.F
+       minim_mcmf.F MP.F compare_s1.F prng_32.F banach.f rmsd.F elecont.f dihed_cons.F sc_move.F 
+       local_move.f intcartderiv.F lagrangian_lesyng.F stochfric.F kinetic_lesyng.f MD_A-MTS.F moments.f
+       int_to_cart.f surfatom.f sort.f muca_md.f MREMD.F rattle.F gauss.f energy_split-sep.F 
+       q_measure.F gnmr1.f test.F )
+
+
+set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
+
+
+# Set compiler flags for different sourcefiles
+set(FFLAGS0 -c -O3 -ip -w ) 
+set(FFLAGS1 -c -w -g -d2 -CA -CB ) 
+set(FFLAGS2 -c -w -g -00 )
+set(FFLAGS3 -c -w -O3 -ipo -ipo_obj -opt_report )
+
+set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY CMAKE_Fortran_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY CMAKE_Fortran_FLAGS ${FFLAGS3} )
+
+# Compile code
+
+if(UNRES_FF STREQUAL "GAB")
+
+  set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND
+   -DCRYST_THETA -DCRYST_SC )
+
+else(UNRES_FF strequal "E0LL2Y")
+
+  set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 )
+
+endif()
+
+
+add_executable(unres ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} )