X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCMakeLists.txt;h=763301cb83c7ca12a6ff07c3d4151d540e9010e8;hb=52166346a9daa454a65b719c708cbcd6fe96da34;hp=7f74479ab99ec78dbad8841aa5e4486ec465ee1b;hpb=6daad789cff5eab5c19440dc174c85ff8c4fbe5b;p=unres.git

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index 7f74479..763301c 100644
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -93,10 +93,13 @@ set(UNRES_MDM_SRC0
 	timing.F
 	together.F
 	unres.F
+	ssMD.F
 )
 
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f ) 
+elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
+  set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f )
 else()
   set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng_32.F )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@ -174,14 +177,12 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-ip -w" ) 
   set(FFLAGS1 "-w -g -d2 -CA -CB" ) 
   set(FFLAGS2 "-w -g -00 ")
-  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
   set(FFLAGS3 "-w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-I. " ) 
-  set(FFLAGS1 "-g -I. " ) 
-  set(FFLAGS2 "-I. ")
-  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-I. " )
+  set(FFLAGS0 "-std=legacy -I. " ) 
+  set(FFLAGS1 "-std=legacy -g -I. " ) 
+  set(FFLAGS2 "-std=legacy -I. ")
+  set(FFLAGS3 "-std=legacy -I. " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -203,14 +204,14 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB -DTIMING -DTIMING_ENE" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0  -DSCCORPDB" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 
@@ -235,6 +236,9 @@ 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")
 
 
@@ -265,32 +269,48 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================
-# cinfo.f stupid workaround for cmake
-#  - shame on me ]:)
+# cinfo.f workaround for cmake
 #=========================================
-set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-add_executable(compinfo-mdm compinfo.c)
-set_target_properties(compinfo-mdm PROPERTIES OUTPUT_NAME compinfo)
-
-set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
-add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f 
-	COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
-	COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS 
-	COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true	
-	DEPENDS compinfo-mdm )
-set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+# get the current date  
+TODAY(DATE)
+# generate cinfo.f
+set(CINFO "${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 ${UNRES_PATCH}'
+")
+
+CINFO_FORMAT(${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 ")
+
+
+# add include path
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 
 #=========================================
 # Set full unres MD-M sources
 #=========================================
-set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c )
+set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
 
 #=========================================
 # Build the binary
@@ -313,6 +333,12 @@ endif(UNRES_WITH_MPI)
 target_link_libraries( UNRES_BIN-MD-M xdrf )
 
 #=========================================
+# INSTALL
+#=========================================
+
+install(TARGETS UNRES_BIN-MD-M RUNTIME DESTINATION unrespack/bin)
+
+#=========================================
 # TESTS 
 #=========================================