X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2FCMakeLists.txt;h=3fcef21fe7edc7676499082554305948e20a64dd;hb=61fae8832983d4a71eb8efc042d3e0ba5087740c;hp=42b9602ea76e98dacb93091345d767b0e3075c61;hpb=0f510269abe829e455e884373949f27f5d16078d;p=unres.git

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index 42b9602..3fcef21 100644
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -97,9 +97,11 @@ set(UNRES_WHAM_PP_SRC
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-mcmodel=medium -shared-intel  -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-std=legacy  -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
+  set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+  set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 else ()
-  set(FFLAGS0 " -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
+  set(FFLAGS0 " -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -157,6 +159,11 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   # Add old gfortran flags
   set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+  set(CPPFLAGS "${CPPFLAGS} -DPGI")
+  FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+  list(APPEND UNRES_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
+  set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -256,6 +263,9 @@ install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
   if (UNRES_SRUN)
    set (np "-n")
    set (mpiexec "srun")
+  elseif(UNRES_MPIRUN)
+   set (np "-np")
+   set (mpiexec "mpirun")
   else()
    set (np "-np")
    set (mpiexec "mpiexec")
@@ -314,7 +324,25 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+if(UNRES_DFA)
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+endif()
+
+
 
 if(UNRES_MD_FF STREQUAL "E0LL2Y")
     add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
+    if(UNRES_DFA)
+     add_test(NAME WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+    endif()
+
+
 endif(UNRES_MD_FF STREQUAL "E0LL2Y")