X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2FCMakeLists.txt;h=2177570325f3a66df2b5918a14bccab2aeb639aa;hb=4dc00b519aab2c1d31373f5084d778dc12c2e976;hp=0fcc200b46b37365e97a9ea04426b742ea8ab8c5;hpb=656ee3d88bc976ae9f7830160a393e72ee33aa48;p=unres.git

diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index 0fcc200..2177570 100644
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -98,7 +98,7 @@ set(UNRES_WHAM_M_PP_SRC
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" ) 
+  set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" ) 
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -112,10 +112,24 @@ endif(UNRES_WITH_MPI)
 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
 #=========================================
-# WHAM preprocesor flags
+#  Settings for GAB force field
 #=========================================
+if(UNRES_MD_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 
-set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+#=========================================
+#  Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+#=========================================
+# Additional flags
+#=========================================
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN") 
 
 #=========================================
 # System specific flags
@@ -137,6 +151,9 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   # Add old gfortran flags
   set(CPPFLAGS "${CPPFLAGS} -DG77") 
+else (Fortran_COMPILER_NAME STREQUAL "ifort")
+  # Default preprocessor flags
+  set(CPPFLAGS "${CPPFLAGS} -DPGI")
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -165,25 +182,32 @@ set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================
-# get date
+# get the current date  
 TODAY(DATE)
-# getenerate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+# generate cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'Force field: ${UNRES_MD_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return 
-       end
 ")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
 # set include paths
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}"  )