2 # CMake project file for WHAM multichain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
66 set(UNRES_WHAM_M_PP_SRC
95 #================================================
96 # Set comipiler flags for different sourcefiles
97 #================================================
98 if (Fortran_COMPILER_NAME STREQUAL "ifort")
99 set(FFLAGS0 "-g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" )
100 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
101 set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" )
102 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
105 #=========================================
106 # Add MPI compiler flags
107 #=========================================
109 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
110 endif(UNRES_WITH_MPI)
112 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
114 #=========================================
115 # WHAM preprocesor flags
116 #=========================================
118 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
120 #=========================================
121 # System specific flags
122 #=========================================
123 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
124 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
125 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
127 #=========================================
128 # Compiler specific flags
129 #=========================================
131 if (Fortran_COMPILER_NAME STREQUAL "ifort")
132 # Add ifort preprocessor flags
133 set(CPPFLAGS "${CPPFLAGS} -DPGI")
134 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
135 # Add new gfortran flags
136 set(CPPFLAGS "${CPPFLAGS} -DG77")
137 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
138 # Add old gfortran flags
139 set(CPPFLAGS "${CPPFLAGS} -DG77")
140 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
142 #=========================================
143 # Add MPI preprocessor flags
144 #=========================================
145 set(CPPFLAGS "${CPPFLAGS} -DMPI")
147 #=========================================
148 # Add 64-bit specific preprocessor flags
149 #=========================================
150 if (architektura STREQUAL "64")
151 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
152 endif (architektura STREQUAL "64")
154 #=========================================
155 # Apply preprocesor flags to *.F files
156 #=========================================
157 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
160 #========================================
161 # Setting binary name
162 #========================================
163 set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
165 #=========================================
166 # cinfo.f stupid workaround for cmake
168 #=========================================
169 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
170 add_executable(compinfo-wham-m compinfo.c)
171 set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
173 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
174 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
175 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
176 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
177 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
178 DEPENDS compinfo-wham-m )
179 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
181 #=========================================
182 # Set full unres CSA sources
183 #=========================================
184 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c)
186 #=========================================
188 #=========================================
189 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
190 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
192 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
193 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
195 #=========================================
197 #=========================================
198 # link MPI library (libmpich.a)
199 target_link_libraries( UNRES_WHAM_M_BIN ${MPIF_LIBRARIES} )
201 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
203 #=========================================
205 #=========================================
207 #-- Copy all the data files from the test directory into the source directory
208 #SET(UNRES_TEST_FILES
212 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
213 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
214 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
215 # ADD_CUSTOM_COMMAND (
216 # TARGET ${UNRES_BIN}
218 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
220 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
222 #=========================================
223 # Generate data test files
224 #=========================================
226 #=========================================
228 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
232 #-----------------------------------------------------------------------------
233 #UNRES_BIN=./${UNRES_BIN}
234 #-----------------------------------------------------------------------------
235 #DD=${CMAKE_SOURCE_DIR}/PARAM
236 #export BONDPAR=$DD/bond.parm
237 #export THETPAR=$DD/thetaml.5parm
238 #export ROTPAR=$DD/scgauss.parm
239 #export TORPAR=$DD/torsion_631Gdp.parm
240 #export TORDPAR=$DD/torsion_double_631Gdp.parm
241 #export ELEPAR=$DD/electr_631Gdp.parm
242 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
243 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
244 #export SCPPAR=$DD/scp.parm
245 #export SCCORPAR=$DD/rotcorr_AM1.parm
246 #export PATTERN=$DD/patterns.cart
247 #-----------------------------------------------------------------------------
251 #=========================================
253 #=========================================
255 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
257 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
258 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
259 #reset_moment=1000 reset_vel=1000 MDPDB
260 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
261 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
262 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
263 #WVDWPP=0.11371 WHPB=1.00000 &
264 #CUTOFF=7.00000 WCORR4=0.00000
269 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
271 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
273 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
275 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
276 # -120.0000 -120.0000
282 #if(NOT UNRES_WITH_MPI)
284 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
286 #endif(NOT UNRES_WITH_MPI)