Merge branch 'lipid' of mmka.chem.univ.gda.pl:unres into lipid

[unres.git] / source / unres / src_MD_DFA / CMakeLists.txt

diff --git a/source/unres/src_MD_DFA/CMakeLists.txt b/source/unres/src_MD_DFA/CMakeLists.txt
index 2af9e30..71479a0 100644 (file)
--- a/source/unres/src_MD_DFA/CMakeLists.txt
+++ b/source/unres/src_MD_DFA/CMakeLists.txt
@@ -60,6 +60,7 @@ set(UNRES_MD_DFA_SRC0
        parmread.F 
        pinorm.f 
        printmat.f 
+       prng_32.F
        q_measure.F 
        randgens.f 
        rattle.F 
@@ -81,15 +82,6 @@ set(UNRES_MD_DFA_SRC0
        unres.F
 )
 
-if(Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(UNRES_MD_DFA_SRC0 ${UNRES_MD_DFA_SRC0} prng.f ) 
-elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
-else()
-  set(UNRES_MD_DFA_SRC0 ${UNRES_MD_DFA_SRC0} prng_32.F )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
 set(UNRES_MD_DFA_SRC3 
        energy_p_new_barrier.F 
        energy_p_new-sep_barrier.F 
@@ -163,10 +155,10 @@ 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_MD_DFA_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
@@ -219,6 +211,13 @@ 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")
+
+#=========================================
 # Apply preprocesor flags to *.F files
 #=========================================
 set_property(SOURCE ${UNRES_MD_DFA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
@@ -229,10 +228,10 @@ set_property(SOURCE ${UNRES_MD_DFA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLA
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
+  set(UNRES_BIN "unresMD-DFA_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+  set(UNRES_BIN "unresMD-DFA_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================
@@ -278,7 +277,7 @@ set(UNRES_MD_DFA_SRCS ${UNRES_MD_DFA_SRC0} ${UNRES_MD_DFA_SRC3} ${CMAKE_CURRENT_
 #=========================================
 add_executable(UNRES_BIN-MD-DFA ${UNRES_MD_DFA_SRCS} )
 set_target_properties(UNRES_BIN-MD-DFA 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-DFA PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
 
@@ -287,7 +286,7 @@ set_target_properties(UNRES_BIN-MD-DFA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #=========================================
 # link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_BIN-MD-DFA ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD-DFA ${MPI_Fortran_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
@@ -317,16 +316,23 @@ target_link_libraries( UNRES_BIN-MD-DFA xdrf )
 #=========================================
 #  test_single_ala.sh
 #=========================================
+#
+# Set parmaeters depending on force field
+if(UNRES_MD_FF STREQUAL "GAB")
+   set(UNRES_BONDPAR "bond.parm")      
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+   set(UNRES_BONDPAR "bond_AM1.parm")
+endif(UNRES_MD_FF STREQUAL "GAB")
 
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 "#!/bin/sh
 export POT=GB
 export PREFIX=ala10
 #-----------------------------------------------------------------------------
-UNRES_BIN=./${UNRES_BIN}
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
+export BONDPAR=$DD/${UNRES_BONDPAR}
 export THETPAR=$DD/thetaml.5parm
 export ROTPAR=$DD/scgauss.parm
 export TORPAR=$DD/torsion_631Gdp.parm