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 ${FFLAGS0} )
116 #=========================================
117 # Settings for GAB force field
118 #=========================================
119 if(UNRES_MD_FF STREQUAL "GAB" )
120 # set preprocesor flags
121 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
123 #=========================================
124 # Settings for E0LL2Y force field
125 #=========================================
126 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
127 # set preprocesor flags
128 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
129 elseif(UNRES_MD_FF STREQUAL "4P")
130 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
131 endif(UNRES_MD_FF STREQUAL "GAB")
133 #=========================================
135 #=========================================
136 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
138 #=========================================
139 # System specific flags
140 #=========================================
141 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
142 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
143 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
145 #=========================================
146 # Compiler specific flags
147 #=========================================
149 if (Fortran_COMPILER_NAME STREQUAL "ifort")
150 # Add ifort preprocessor flags
151 set(CPPFLAGS "${CPPFLAGS} -DPGI")
152 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
153 # Add new gfortran flags
154 set(CPPFLAGS "${CPPFLAGS} -DG77")
155 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
156 # Add old gfortran flags
157 set(CPPFLAGS "${CPPFLAGS} -DG77")
158 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
159 set(CPPFLAGS "${CPPFLAGS} -DPGI")
160 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
161 list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
162 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
163 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
165 #=========================================
166 # Add MPI preprocessor flags
167 #=========================================
168 set(CPPFLAGS "${CPPFLAGS} -DMPI")
170 #=========================================
171 # Add 64-bit specific preprocessor flags
172 #=========================================
173 if (architektura STREQUAL "64")
174 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
175 endif (architektura STREQUAL "64")
177 #=========================================
178 # Apply preprocesor flags to *.F files
179 #=========================================
180 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
183 #========================================
184 # Setting binary name
185 #========================================
186 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
188 #=========================================
189 # cinfo.f workaround for CMake
190 #=========================================
191 # get the current date
195 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
197 "C CMake generated file
199 include 'COMMON.IOUNITS'
200 write(iout,*)'++++ Compile info ++++'
201 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
204 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
205 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
206 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
207 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
208 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
209 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
210 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
213 " write(iout,*)'++++ End of compile info ++++'
218 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
220 #=========================================
221 # Set full unres CSA sources
222 #=========================================
223 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
225 #=========================================
227 #=========================================
228 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
229 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
230 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
231 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
233 #=========================================
235 #=========================================
236 # link MPI library (libmpich.a)
237 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
239 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
242 #=========================================
244 #=========================================
245 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
248 #=========================================
250 #=========================================
252 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
253 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
254 MESSAGE (STATUS "LAM MPI library detected")
255 set (boot_lam "-boot")
265 set (mpiexec "mpirun")
268 set (mpiexec "mpiexec")
271 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
275 #-----------------------------------------------------------------------------
276 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
277 #-----------------------------------------------------------------------------
278 DD=${CMAKE_SOURCE_DIR}/PARAM
279 export BONDPAR=$DD/bond_AM1.parm
280 export THETPAR=$DD/theta_abinitio.parm
281 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
282 export TORPAR=$DD/torsion_631Gdp.parm
283 export TORDPAR=$DD/torsion_double_631Gdp.parm
284 export ELEPAR=$DD/electr_631Gdp.parm
285 export SIDEPAR=$DD/scinter_$POT.parm
286 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
287 export SCPPAR=$DD/scp.parm
288 export SCCORPAR=$DD/sccor_am1_pawel.dat
289 export THETPARPDB=$DD/thetaml.5parm
290 export ROTPARPDB=$DD/scgauss.parm
291 export PATTERN=$DD/patterns.cart
293 export SIDEP=$DD/contact.3.parm
295 #-----------------------------------------------------------------------------
296 echo CTEST_FULL_OUTPUT
297 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
302 # File permissions workaround
304 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
305 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
306 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
309 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
310 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
311 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
314 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
315 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
317 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
318 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
320 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
321 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
324 if(UNRES_MD_FF STREQUAL "E0LL2Y")
325 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
326 endif(UNRES_MD_FF STREQUAL "E0LL2Y")