2 # CMake project file for WHAM single chain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
93 #================================================
94 # Set comipiler flags for different sourcefiles
95 #================================================
96 if (Fortran_COMPILER_NAME STREQUAL "ifort")
97 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
98 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
99 set(FFLAGS0 "-std=legacy -mcmodel=medium -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
100 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
101 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
103 set(FFLAGS0 "-g -mcmodel=medium -I. -I${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_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
116 #=========================================
117 # Settings for GAB force field
118 #=========================================
120 if(UNRES_MD_FF STREQUAL "GAB" )
121 # set preprocesor flags
122 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
124 #=========================================
125 # Settings for E0LL2Y force field
126 #=========================================
127 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
128 # set preprocesor flags
129 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
130 elseif(UNRES_MD_FF STREQUAL "4P")
131 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
132 endif(UNRES_MD_FF STREQUAL "GAB")
135 #=========================================
137 #=========================================
138 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM ")
141 #=========================================
142 # System specific flags
143 #=========================================
144 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
145 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
146 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
148 #=========================================
149 # Compiler specific flags
150 #=========================================
152 if (Fortran_COMPILER_NAME STREQUAL "ifort")
153 # Add ifort preprocessor flags
154 set(CPPFLAGS "${CPPFLAGS} -DPGI")
155 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
156 # Add new gfortran flags
157 set(CPPFLAGS "${CPPFLAGS} -DG77")
158 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
159 # Add old gfortran flags
160 set(CPPFLAGS "${CPPFLAGS} -DG77")
161 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
162 set(CPPFLAGS "${CPPFLAGS} -DPGI")
163 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
164 list(APPEND UNRES_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
165 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
166 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
168 #=========================================
169 # Add MPI preprocessor flags
170 #=========================================
171 set(CPPFLAGS "${CPPFLAGS} -DMPI")
173 #=========================================
174 # Add 64-bit specific preprocessor flags
175 #=========================================
176 if (architektura STREQUAL "64")
177 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
178 endif (architektura STREQUAL "64")
180 #=========================================
181 # Apply preprocesor flags to *.F files
182 #=========================================
183 set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
186 #========================================
187 # Setting binary name
188 #========================================
189 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
191 #=========================================
192 # cinfo.f workaround for CMake
193 #=========================================
194 # get the current date
198 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
200 "C CMake generated file
202 include 'COMMON.IOUNITS'
203 write(iout,*)'++++ Compile info ++++'
204 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
207 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
208 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
209 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
210 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
211 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
212 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
213 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
216 " write(iout,*)'++++ End of compile info ++++'
221 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
223 #=========================================
224 # Set full unres CSA sources
225 #=========================================
226 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
228 #=========================================
230 #=========================================
231 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
232 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
233 set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
234 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
236 #=========================================
238 #=========================================
240 target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
242 target_link_libraries( UNRES_WHAM_BIN xdrf )
244 #=========================================
246 #=========================================
247 install(TARGETS UNRES_WHAM_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")
274 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
278 #-----------------------------------------------------------------------------
279 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN}
280 #-----------------------------------------------------------------------------
281 DD=${CMAKE_SOURCE_DIR}/PARAM
282 export BONDPAR=$DD/bond_AM1.parm
283 export THETPAR=$DD/theta_abinitio.parm
284 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
285 export TORPAR=$DD/torsion_631Gdp.parm
286 export TORDPAR=$DD/torsion_double_631Gdp.parm
287 export ELEPAR=$DD/electr_631Gdp.parm
288 export SIDEPAR=$DD/scinter_$POT.parm
289 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
290 export SCPPAR=$DD/scp.parm
291 export SCCORPAR=$DD/sccor_am1_pawel.dat
292 export THETPARPDB=$DD/thetaml.5parm
293 export ROTPARPDB=$DD/scgauss.parm
294 export PATTERN=$DD/patterns.cart
296 export SIDEP=$DD/contact.3.parm
298 #-----------------------------------------------------------------------------
299 echo CTEST_FULL_OUTPUT
300 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
305 # File permissions workaround
307 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
308 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
309 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
312 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
313 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
314 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
317 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
318 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
320 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
321 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
323 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
324 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
327 if(UNRES_MD_FF STREQUAL "E0LL2Y")
328 add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
329 endif(UNRES_MD_FF STREQUAL "E0LL2Y")