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${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
100 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
101 set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
103 set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
104 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
107 #=========================================
108 # Add MPI compiler flags
109 #=========================================
111 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
112 endif(UNRES_WITH_MPI)
114 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
116 #=========================================
117 # Settings for GAB force field
118 #=========================================
119 if(UNRES_MD_FF STREQUAL "GAB" )
120 # set preprocesor flags
121 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
123 #=========================================
124 # Settings for E0LL2Y force field
125 #=========================================
126 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
127 # set preprocesor flags
128 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
129 endif(UNRES_MD_FF STREQUAL "GAB")
131 #=========================================
133 #=========================================
134 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
136 #=========================================
137 # System specific flags
138 #=========================================
139 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
140 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
141 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
143 #=========================================
144 # Compiler specific flags
145 #=========================================
147 if (Fortran_COMPILER_NAME STREQUAL "ifort")
148 # Add ifort preprocessor flags
149 set(CPPFLAGS "${CPPFLAGS} -DPGI")
150 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
151 # Add new gfortran flags
152 set(CPPFLAGS "${CPPFLAGS} -DG77")
153 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
154 # Add old gfortran flags
155 set(CPPFLAGS "${CPPFLAGS} -DG77")
156 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
158 #=========================================
159 # Add MPI preprocessor flags
160 #=========================================
161 set(CPPFLAGS "${CPPFLAGS} -DMPI")
163 #=========================================
164 # Add 64-bit specific preprocessor flags
165 #=========================================
166 if (architektura STREQUAL "64")
167 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
168 endif (architektura STREQUAL "64")
170 #=========================================
171 # Apply preprocesor flags to *.F files
172 #=========================================
173 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
176 #========================================
177 # Setting binary name
178 #========================================
179 set(UNRES_WHAM_M_BIN "wham_M_${Fortran_COMPILER_NAME}.exe")
181 #=========================================
182 # cinfo.f workaround for CMake
183 #=========================================
184 # get the current date
188 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
190 "C CMake generated file
192 include 'COMMON.IOUNITS'
193 write(iout,*)'++++ Compile info ++++'
194 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
197 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
198 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
199 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
200 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
201 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
202 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
203 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
206 " write(iout,*)'++++ End of compile info ++++'
211 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
213 #=========================================
214 # Set full unres CSA sources
215 #=========================================
216 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
218 #=========================================
220 #=========================================
221 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
222 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
223 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
224 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
226 #=========================================
228 #=========================================
229 # link MPI library (libmpich.a)
230 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
232 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
235 #=========================================
237 #=========================================
238 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
241 #=========================================
243 #=========================================
245 #-- Copy all the data files from the test directory into the source directory
246 #SET(UNRES_TEST_FILES
250 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
251 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
252 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
253 # ADD_CUSTOM_COMMAND (
254 # TARGET ${UNRES_BIN}
256 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
258 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
260 #=========================================
261 # Generate data test files
262 #=========================================
264 #=========================================
266 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
270 #-----------------------------------------------------------------------------
271 #UNRES_BIN=./${UNRES_BIN}
272 #-----------------------------------------------------------------------------
273 #DD=${CMAKE_SOURCE_DIR}/PARAM
274 #export BONDPAR=$DD/bond.parm
275 #export THETPAR=$DD/thetaml.5parm
276 #export ROTPAR=$DD/scgauss.parm
277 #export TORPAR=$DD/torsion_631Gdp.parm
278 #export TORDPAR=$DD/torsion_double_631Gdp.parm
279 #export ELEPAR=$DD/electr_631Gdp.parm
280 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
281 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
282 #export SCPPAR=$DD/scp.parm
283 #export SCCORPAR=$DD/rotcorr_AM1.parm
284 #export PATTERN=$DD/patterns.cart
285 #-----------------------------------------------------------------------------
289 #=========================================
291 #=========================================
293 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
295 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
296 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
297 #reset_moment=1000 reset_vel=1000 MDPDB
298 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
299 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
300 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
301 #WVDWPP=0.11371 WHPB=1.00000 &
302 #CUTOFF=7.00000 WCORR4=0.00000
307 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
309 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
311 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
313 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
314 # -120.0000 -120.0000
320 #if(NOT UNRES_WITH_MPI)
322 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
324 #endif(NOT UNRES_WITH_MPI)