--- /dev/null
+#
+# CMake project file for UNRES with Minimazation
+#
+
+enable_language (Fortran)
+
+#================================
+# Set source file lists
+#================================
+set(UNRES_MIN_SRC0
+ arcos.f
+ cartder.F
+ cartprint.f
+ chainbuild.F
+ checkder_p.F
+ convert.f
+ econstr_local.F
+ geomout_min.F
+ initialize_p.F
+ intcartderiv.F
+ intcor.f
+ intlocal.f
+ int_to_cart.f
+ matmult.f
+ minimize_p.F
+ misc.f
+ MP.F
+ parmread.F
+ pinorm.f
+ printmat.f
+ randgens.f
+ readrtns_min.F
+ rescode.f
+ rmdd.f
+ sumsld.f
+ timing.F
+ unres_min.F
+
+)
+
+set(UNRES_MIN_SRC1
+ cored.f
+)
+
+set(UNRES_MIN_SRC2
+ readpdb.F
+)
+
+set(UNRES_MIN_SRC3
+ energy_p_new_barrier.F
+ gradient_p.F
+)
+
+set(UNRES_MIN_PP_SRC
+ bank.F
+ cartder.F
+ chainbuild.F
+ checkder_p.F
+ compare_s1.F
+ cored.f
+ csa.f
+ dihed_cons.F
+ diff12.f
+ econstr_local.F
+ energy_p_new.F
+ energy_p_new_barrier.F
+ energy_split-sep.F
+ entmcm.F
+ gen_rand_conf.F
+ geomout.F
+ gradient_p.F
+ intcor.f
+ initialize_p.F
+ intcartderiv.F
+ lagrangian_lesyng.F
+ matmult.f
+ mc.F
+ mcm.F
+ MD_A-MTS.F
+ minimize_p.F
+ minim_jlee.F
+ minim_mcmf.F
+ MP.F
+ MREMD.F
+ newconf.f
+ parmread.F
+ permut.F
+ prng_32.F
+ q_measure1.F
+ q_measure3.F
+ q_measure.F
+ ran.f
+ rattle.F
+ readpdb.F
+ readrtns_min.F
+ regularize.F
+ rmdd.f
+ rmsd.F
+ sc_move.F
+ shift.F
+ stochfric.F
+ sumsld.f
+ test.F
+ thread.F
+ timing.F
+ together.F
+ unres.F
+)
+
+
+#================================================
+# Set comipiler flags for different sourcefiles
+#================================================
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ find_package (Threads)
+ set(FFLAGS0 "-g -ip -w" )
+ set(FFLAGS1 "-w -g -d2 -CA -CB" )
+ set(FFLAGS2 "-w -g -00 ")
+ set(FFLAGS3 "-g -w -ipo " )
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(FFLAGS0 "-O" )
+ set(FFLAGS1 "-g -C" )
+ set(FFLAGS2 "-g -O0 ")
+ set(FFLAGS3 "-O3" )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+set_property(SOURCE ${UNRES_MIN_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_MIN_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_MIN_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_MIM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+
+# set preprocesor flags
+set(CPPFLAGS "PROCOR -DLINUX -DISNAN -DSPLITELE -DLANG0" )
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Add ifort preprocessor flags
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+ # Add gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+ # Add gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+# 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_MIN_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+
+
+
+#========================================
+# Setting binary name
+#========================================
+set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe")
+
+#set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
+
+#=========================================
+# Set full unres MIN sources
+#=========================================
+set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC1} ${UNRES_MIN_SRC2} ${UNRES_MIN_SRC3} cinfo.f )
+
+#=========================================
+# Build the binary
+#=========================================
+add_executable(UNRES_BIN-MIN ${UNRES_MIN_SRCS} )
+set_target_properties(UNRES_BIN-MIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ target_link_libraries (UNRES_BIN-MIN ${CMAKE_THREAD_LIBS_INIT})
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+
+#=========================================
+# TESTS
+#=========================================
+
+#-- Copy all the data files from the test directory into the source directory
+#SET(UNRES_TEST_FILES
+# ala10.inp
+# )
+
+#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+# SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
+# MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
+# ADD_CUSTOM_COMMAND (
+# TARGET ${UNRES_BIN}
+# POST_BUILD
+# COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
+# )
+#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
+
+#=========================================
+# Generate data test files
+#=========================================
+
+#if(NOT UNRES_WITH_MPI)
+
+# add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+
+#endif(NOT UNRES_WITH_MPI)
+
projects / unres.git / blobdiff