X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=29d0fe18110b5bab2712f9f85b23d75adf979c1a;hb=011527c812bc7565286683042533a07bc550e130;hp=b041904a2da9f02b817d09723a072a23aac4d624;hpb=23e206590e6cfd4d46bf0082a7dd10f8db6db245;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index b041904..29d0fe1 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -59,6 +59,7 @@ set(UNRES_MD_SRC0
 	parmread.F 
 	pinorm.f 
 	printmat.f 
+	prng_32.F
 	q_measure.F 
 	randgens.f 
 	rattle.F 
@@ -78,17 +79,9 @@ set(UNRES_MD_SRC0
 	timing.F
 	thread.F 
 	unres.F
+	ssMD.F
 )
 
-if(Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) 
-elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
-else()
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
 set(UNRES_MD_SRC3 
 	energy_p_new_barrier.F 
 	energy_p_new-sep_barrier.F 
@@ -119,6 +112,7 @@ set(UNRES_MD_PP_SRC
 	MP.F 
 	MREMD.F 
 	parmread.F 
+	prng_32.F
 	q_measure1.F 
 	q_measure3.F 
 	q_measure.F
@@ -136,11 +130,6 @@ set(UNRES_MD_PP_SRC
 	proc_proc.c 
 ) 
 
-
-if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F) 
-endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
-
 #================================================
 # Set comipiler flags for different sourcefiles  
 #================================================
@@ -161,10 +150,10 @@ 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_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
@@ -177,7 +166,7 @@ set_property(SOURCE ${UNRES_MD_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")
 
 #=========================================
 #  Settings for E0LL2Y force field
@@ -185,6 +174,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -217,6 +208,13 @@ 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_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
@@ -227,10 +225,10 @@ set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
+  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================
@@ -276,7 +274,7 @@ set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/
 #=========================================
 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
 set_target_properties(UNRES_BIN-MD 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 PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
 
@@ -285,13 +283,18 @@ set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #=========================================
 # link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 target_link_libraries( UNRES_BIN-MD xdrf )
 
 #=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) 
+
+#=========================================
 # TESTS 
 #=========================================
 
@@ -321,7 +324,7 @@ FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 export POT=GB
 export PREFIX=ala10
 #-----------------------------------------------------------------------------
-UNRES_BIN=./${UNRES_BIN}
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
 export BONDPAR=$DD/bond.parm
@@ -333,7 +336,7 @@ export ELEPAR=$DD/electr_631Gdp.parm
 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 export SCPPAR=$DD/scp.parm
-export SCCORPAR=$DD/rotcorr_AM1.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
 export PATTERN=$DD/patterns.cart
 #-----------------------------------------------------------------------------
 $UNRES_BIN