X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCMakeLists.txt;h=486a344fa84af06fd619c07b20481bed41e1ecb8;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=63137a50567bb0b8152d8eafa80a99207936e3e5;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index 63137a5..486a344 100644
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -5,11 +5,6 @@
 enable_language (Fortran)
 
 #================================
-# build the xdrf library 
-#================================ 
-#add_subdirectory(xdrf)
-
-#================================
 # Set source file lists
 #================================
 set(UNRES_MDM_SRC0 
@@ -71,6 +66,7 @@ set(UNRES_MDM_SRC0
 	permut.F
 	pinorm.f 
 	printmat.f 
+	prng_32.F
 	q_measure.F 
 	ran.f
 	randgens.f 
@@ -85,6 +81,7 @@ set(UNRES_MDM_SRC0
 	sc_move.F 
 	shift.F
 	sort.f 
+	ssMD.F
 	stochfric.F 
 	sumsld.f 
 	surfatom.f 
@@ -95,15 +92,6 @@ set(UNRES_MDM_SRC0
 	unres.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")
-
-
 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
 
 set(UNRES_MDM_PP_SRC
@@ -141,6 +129,7 @@ set(UNRES_MDM_PP_SRC
 	newconf.f 
 	parmread.F 
 	permut.F
+	prng_32.F
 	q_measure1.F 
 	q_measure3.F 
 	q_measure.F
@@ -153,6 +142,7 @@ set(UNRES_MDM_PP_SRC
 	rmsd.F 
 	sc_move.F
 	shift.F 
+	ssMD.F
 	stochfric.F
 	sumsld.f 
 	test.F 
@@ -187,10 +177,10 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 # Add MPI compiler flags
 if(UNRES_WITH_MPI)
-  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
@@ -203,14 +193,14 @@ 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" )
+  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" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 
@@ -235,6 +225,9 @@ 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")
 
 
@@ -246,7 +239,9 @@ if (UNRES_WITH_MPI)
 endif(UNRES_WITH_MPI)
 
 
+#=========================================
 # add 64-bit specific preprocessor flags
+#=========================================
 if (architektura STREQUAL "64")
   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 endif (architektura STREQUAL "64")
@@ -265,10 +260,10 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+  set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+  set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================
@@ -313,8 +308,7 @@ set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DI
 #=========================================
 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
-
-#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
 #=========================================
@@ -322,13 +316,18 @@ set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #=========================================
 # link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 target_link_libraries( UNRES_BIN-MD-M xdrf )
 
 #=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
+
+#=========================================
 # TESTS 
 #=========================================