readpdb correction

[unres.git] / source / wham / src-M-SAXS-homology / CMakeLists.txt

diff --git a/source/wham/src-M-SAXS-homology/CMakeLists.txt b/source/wham/src-M-SAXS-homology/CMakeLists.txt
index 17d0113..d2df206 100644 (file)
--- a/source/wham/src-M-SAXS-homology/CMakeLists.txt
+++ b/source/wham/src-M-SAXS-homology/CMakeLists.txt
@@ -119,6 +119,8 @@ elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 "-mcmodel=medium -std=legacy -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" )
+elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
+  set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 else ()
   set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@ -128,7 +130,9 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 # Add MPI compiler flags
 #=========================================
 if(UNRES_WITH_MPI)
+ if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+ endif()
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
@@ -400,7 +404,7 @@ if(UNRES_MD_FF STREQUAL "E0LL2Y")
        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
   )
 
-  add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y_dfa.sh dfa_wham 2  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+  add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
  endif(UNRES_DFA)
 
  add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
@@ -423,8 +427,17 @@ if(UNRES_MD_FF STREQUAL "NEWCORR")
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
  if(UNRES_DFA)
-  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
-        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
 
   FILE(        COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh 
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa