2 # CMake project file for WHAM multichain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
21 read_constr_homology.F
73 set(UNRES_WHAM_M_PP_SRC
91 read_constr_homology.F
108 set(UNRES_WHAM_M_SRC0 ${UNRES_WHAM_M_SRC0} dfa.F )
109 set(UNRES_WHAM_M_PP_SRC ${UNRES_WHAM_M_PP_SRC} dfa.F )
113 #================================================
114 # Set compiler flags for different sourcefiles
115 #================================================
116 if (Fortran_COMPILER_NAME STREQUAL "ifort")
117 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
118 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
119 set(FFLAGS0 "-mcmodel=medium -std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
120 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
121 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
123 set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
124 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
127 #=========================================
128 # Add MPI compiler flags
129 #=========================================
131 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
132 endif(UNRES_WITH_MPI)
134 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
136 #=========================================
137 # Settings for GAB force field
138 #=========================================
139 if(UNRES_MD_FF STREQUAL "GAB" )
140 # set preprocesor flags
141 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
144 #=========================================
145 # Settings for E0LL2Y force field
146 #=========================================
147 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
148 # set preprocesor flags
149 set(CPPFLAGS "PROCOR -DSPLITELE " )
150 elseif(UNRES_MD_FF STREQUAL "4P")
151 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
152 endif(UNRES_MD_FF STREQUAL "GAB")
154 #=========================================
156 #=========================================
157 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
160 set(CPPFLAGS "${CPPFLAGS} -DDFA")
164 #=========================================
165 # System specific flags
166 #=========================================
167 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
168 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
169 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
171 #=========================================
172 # Compiler specific flags
173 #=========================================
175 if (Fortran_COMPILER_NAME STREQUAL "ifort")
176 # Add ifort preprocessor flags
177 set(CPPFLAGS "${CPPFLAGS} -DPGI")
178 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
179 # Add new gfortran flags
180 set(CPPFLAGS "${CPPFLAGS} -DG77")
181 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
182 # Add old gfortran flags
183 set(CPPFLAGS "${CPPFLAGS} -DG77")
184 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
185 set(CPPFLAGS "${CPPFLAGS} -DPGI")
186 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
187 list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
188 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
189 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
191 #=========================================
192 # Add MPI preprocessor flags
193 #=========================================
194 set(CPPFLAGS "${CPPFLAGS} -DMPI")
196 #=========================================
197 # Add 64-bit specific preprocessor flags
198 #=========================================
199 if (architektura STREQUAL "64")
200 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
201 endif (architektura STREQUAL "64")
203 #=========================================
204 # Apply preprocesor flags to *.F files
205 #=========================================
206 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
209 #========================================
210 # Setting binary name
211 #========================================
213 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
215 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
217 #=========================================
218 # cinfo.f workaround for CMake
219 #=========================================
220 # get the current date
224 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
226 "C CMake generated file
228 include 'COMMON.IOUNITS'
229 write(iout,*)'++++ Compile info ++++'
230 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
233 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
234 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
235 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
236 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
237 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
238 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
239 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
242 " write(iout,*)'++++ End of compile info ++++'
247 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
249 #=========================================
250 # Set full unres CSA sources
251 #=========================================
252 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
254 #=========================================
256 #=========================================
257 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
258 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
259 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
260 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
262 #=========================================
264 #=========================================
265 # link MPI library (libmpich.a)
266 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
268 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
271 #=========================================
273 #=========================================
274 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
277 #=========================================
279 #=========================================
281 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
282 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
283 MESSAGE (STATUS "LAM MPI library detected")
284 set (boot_lam "-boot")
294 set (mpiexec "mpirun")
297 set (mpiexec "mpiexec")
300 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
304 #-----------------------------------------------------------------------------
305 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
306 #-----------------------------------------------------------------------------
307 DD=${CMAKE_SOURCE_DIR}/PARAM
308 export BONDPAR=$DD/bond_AM1_ext_dum.parm
309 export THETPAR=$DD/theta_abinitio_old_ext.parm
310 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
311 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
312 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
313 export ELEPAR=$DD/electr_631Gdp_ext.parm
314 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
315 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
316 export SCPPAR=$DD/scp_ext.parm
317 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
318 export THETPARPDB=$DD/thetaml_ext.5parm
319 export ROTPARPDB=$DD/scgauss_ext.parm
320 export PATTERN=$DD/patterns.cart
321 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
323 export SIDEP=$DD/contact_ext.3.parm
325 #-----------------------------------------------------------------------------
326 echo CTEST_FULL_OUTPUT
327 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
332 # File permissions workaround
334 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
335 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
336 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
339 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
340 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
341 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
344 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
345 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
347 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
348 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
350 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
351 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
354 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
355 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
357 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh
361 #-----------------------------------------------------------------------------
362 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
363 #-----------------------------------------------------------------------------
364 DD=${CMAKE_SOURCE_DIR}/PARAM
365 export BONDPAR=$DD/bond_AM1_ext_dum.parm
366 export THETPAR=$DD/theta_abinitio_old_ext.parm
367 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
368 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
369 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
370 export ELEPAR=$DD/electr_631Gdp_ext.parm
371 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
372 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
373 export SCPPAR=$DD/scp_ext.parm
374 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
375 export THETPARPDB=$DD/thetaml_ext.5parm
376 export ROTPARPDB=$DD/scgauss_ext.parm
377 export PATTERN=$DD/patterns.cart
378 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
380 export SIDEP=$DD/contact_ext.3.parm
382 #-----------------------------------------------------------------------------
383 echo CTEST_FULL_OUTPUT
384 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
388 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh
389 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
390 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
399 if(UNRES_MD_FF STREQUAL "E0LL2Y")
400 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
402 add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y_dfa.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
404 endif(UNRES_MD_FF STREQUAL "E0LL2Y")