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 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
100 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
101 set(FFLAGS0 "-std=legacy -mcmodel=medium -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
102 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
103 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
105 set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
106 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
109 #=========================================
110 # Add MPI compiler flags
111 #=========================================
113 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
114 endif(UNRES_WITH_MPI)
116 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
118 #=========================================
119 # Settings for GAB force field
120 #=========================================
121 if(UNRES_MD_FF STREQUAL "GAB" )
122 # set preprocesor flags
123 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
125 #=========================================
126 # Settings for E0LL2Y force field
127 #=========================================
128 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
129 # set preprocesor flags
130 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
131 elseif(UNRES_MD_FF STREQUAL "4P")
132 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
133 endif(UNRES_MD_FF STREQUAL "GAB")
135 #=========================================
137 #=========================================
138 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
140 #=========================================
141 # System specific flags
142 #=========================================
143 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
144 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
145 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
147 #=========================================
148 # Compiler specific flags
149 #=========================================
151 if (Fortran_COMPILER_NAME STREQUAL "ifort")
152 # Add ifort preprocessor flags
153 set(CPPFLAGS "${CPPFLAGS} -DPGI")
154 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
155 # Add new gfortran flags
156 set(CPPFLAGS "${CPPFLAGS} -DG77")
157 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
158 # Add old gfortran flags
159 set(CPPFLAGS "${CPPFLAGS} -DG77")
160 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
161 set(CPPFLAGS "${CPPFLAGS} -DPGI")
162 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
163 list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
164 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
165 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
167 #=========================================
168 # Add MPI preprocessor flags
169 #=========================================
170 set(CPPFLAGS "${CPPFLAGS} -DMPI")
172 #=========================================
173 # Add 64-bit specific preprocessor flags
174 #=========================================
175 if (architektura STREQUAL "64")
176 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
177 endif (architektura STREQUAL "64")
179 #=========================================
180 # Apply preprocesor flags to *.F files
181 #=========================================
182 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
185 #========================================
186 # Setting binary name
187 #========================================
188 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
190 #=========================================
191 # cinfo.f workaround for CMake
192 #=========================================
193 # get the current date
197 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
199 "C CMake generated file
201 include 'COMMON.IOUNITS'
202 write(iout,*)'++++ Compile info ++++'
203 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
206 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
207 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
208 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
209 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
210 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
211 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
212 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
215 " write(iout,*)'++++ End of compile info ++++'
220 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
222 #=========================================
223 # Set full unres CSA sources
224 #=========================================
225 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
227 #=========================================
229 #=========================================
230 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
231 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
232 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
233 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
235 #=========================================
237 #=========================================
238 # link MPI library (libmpich.a)
239 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
241 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
244 #=========================================
246 #=========================================
247 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
250 #=========================================
252 #=========================================
254 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
255 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
256 MESSAGE (STATUS "LAM MPI library detected")
257 set (boot_lam "-boot")
267 set (mpiexec "mpirun")
270 set (mpiexec "mpiexec")
273 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
277 #-----------------------------------------------------------------------------
278 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
279 #-----------------------------------------------------------------------------
280 DD=${CMAKE_SOURCE_DIR}/PARAM
281 export BONDPAR=$DD/bond_AM1.parm
282 export THETPAR=$DD/theta_abinitio.parm
283 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
284 export TORPAR=$DD/torsion_631Gdp.parm
285 export TORDPAR=$DD/torsion_double_631Gdp.parm
286 export ELEPAR=$DD/electr_631Gdp.parm
287 export SIDEPAR=$DD/scinter_$POT.parm
288 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
289 export SCPPAR=$DD/scp.parm
290 export SCCORPAR=$DD/sccor_am1_pawel.dat
291 export THETPARPDB=$DD/thetaml.5parm
292 export ROTPARPDB=$DD/scgauss.parm
293 export PATTERN=$DD/patterns.cart
295 export SIDEP=$DD/contact.3.parm
297 #-----------------------------------------------------------------------------
298 echo CTEST_FULL_OUTPUT
299 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
304 # File permissions workaround
306 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
307 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
308 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
311 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
312 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
313 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
316 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
317 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
319 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
320 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
322 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
323 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
326 if(UNRES_MD_FF STREQUAL "E0LL2Y")
327 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
328 endif(UNRES_MD_FF STREQUAL "E0LL2Y")