CMake project files added

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/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_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} ) 

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 85e3dbc..e3f2c36 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -709,7 +709,7 @@ c      enddo
           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
      &                wel_loc*gel_loc(j,i)+
      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
-     &                welec*gelc_long(j,i)
+     &                welec*gelc_long(j,i)+
      &                wel_loc*gel_loc_long(j,i)+
      &                wcorr*gcorr_long(j,i)+
      &                wcorr5*gradcorr5_long(j,i)+