2 # CMake project file for WHAM single chain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
11 # dummy library for automatic dependency
12 set(UNRES_WHAM_SRC_DATA
18 ../unres/data/names.f90
19 ../unres/data/io_units.f90
20 ../unres/data/calc_data.f90
21 ../unres/data/compare_data.f90
22 ../unres/data/control_data.f90
23 ../unres/data/CSA_data.f90
24 ../unres/data/energy_data.f90
25 ../unres/data/geometry_data.f90
26 ../unres/data/MCM_data.f90
27 ../unres/data/MD_data.f90
28 ../unres/data/minim_data.f90
29 ../unres/data/MPI_data.f90
30 ../unres/data/comm_local.f90
36 ../unres/io_config.f90
37 ../unres/regularize.f90
49 #================================================
50 # Set compiler flags for different sourcefiles
51 #================================================
52 if (Fortran_COMPILER_NAME STREQUAL "ifort")
53 set (CMAKE_Fortran_FLAGS_RELEASE " -CB -g")
54 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
55 set(FFLAGS0 "-fpp -mcmodel=medium -shared-intel " )
56 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
57 set(FFLAGS0 "-fpp -std=legacy -mcmodel=medium -g ")
58 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
59 set(FFLAGS0 "-fpp -mcmodel=medium -Mlarge_arrays ")
61 set(FFLAGS0 "-fpp -g -mcmodel=medium " )
62 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
65 #=========================================
66 # Add MPI compiler flags
67 #=========================================
69 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
72 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
73 set_property(SOURCE ${UNRES_WHAM_SRC_DATA} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
75 #=========================================
76 # Settings for GAB force field
77 #=========================================
79 if(UNRES_MD_FF STREQUAL "GAB" )
80 # set preprocesor flags
81 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
83 #=========================================
84 # Settings for E0LL2Y force field
85 #=========================================
86 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
87 # set preprocesor flags
88 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
89 elseif(UNRES_MD_FF STREQUAL "4P")
90 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
91 endif(UNRES_MD_FF STREQUAL "GAB")
94 #=========================================
96 #=========================================
97 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM_RUN ")
100 #=========================================
101 # System specific flags
102 #=========================================
103 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
104 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
105 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
107 #=========================================
108 # Compiler specific flags
109 #=========================================
111 if (Fortran_COMPILER_NAME STREQUAL "ifort")
112 # Add ifort preprocessor flags
113 set(CPPFLAGS "${CPPFLAGS} -DPGI")
114 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
115 # Add new gfortran flags
116 set(CPPFLAGS "${CPPFLAGS} -DG77")
117 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
118 # Add old gfortran flags
119 set(CPPFLAGS "${CPPFLAGS} -DG77")
120 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
121 set(CPPFLAGS "${CPPFLAGS} -DPGI")
122 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
123 list(APPEND UNRES_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
124 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
125 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
127 #=========================================
128 # Add MPI preprocessor flags
129 #=========================================
130 set(CPPFLAGS "${CPPFLAGS} -DMPI")
132 #=========================================
133 # Add 64-bit specific preprocessor flags
134 #=========================================
135 if (architektura STREQUAL "64")
136 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
137 endif (architektura STREQUAL "64")
139 #=========================================
140 # Apply preprocesor flags to *.F files
141 #=========================================
142 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
143 set_property(SOURCE ${UNRES_WHAM_SRC_DATA} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
145 #========================================
146 # Setting binary name
147 #========================================
148 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
150 #=========================================
151 # cinfo.f workaround for CMake
152 #=========================================
153 # get the current date
157 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90")
159 "! CMake generated file cinfo.f90
162 write(iout,*)'++++ Compile info ++++'
163 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
166 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
167 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
168 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
169 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
170 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
171 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
172 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
175 " write(iout,*)'++++ End of compile info ++++'
180 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
181 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_FLAGS "-D${CPPFLAGS}")
183 #=========================================
184 # Set full unres CSA sources
185 #=========================================
186 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
188 #=========================================
190 #=========================================
191 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
192 add_library(wham_data_lib ${UNRES_WHAM_SRC_DATA})
193 target_link_libraries (UNRES_WHAM_BIN wham_data_lib)
194 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
195 set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
196 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
198 #=========================================
200 #=========================================
202 target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
204 target_link_libraries( UNRES_WHAM_BIN xdrf )
206 #=========================================
208 #=========================================
209 install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
212 #=========================================
214 #=========================================
216 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
217 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
218 MESSAGE (STATUS "LAM MPI library detected")
219 set (boot_lam "-boot")
229 set (mpiexec "mpirun")
232 set (mpiexec "mpiexec")
236 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
240 #-----------------------------------------------------------------------------
241 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN}
242 #-----------------------------------------------------------------------------
243 DD=${CMAKE_SOURCE_DIR}/PARAM
244 export BONDPAR=$DD/bond_AM1.parm
245 export THETPAR=$DD/theta_abinitio.parm
246 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
247 export TORPAR=$DD/torsion_631Gdp.parm
248 export TORDPAR=$DD/torsion_double_631Gdp.parm
249 export ELEPAR=$DD/electr_631Gdp.parm
250 export SIDEPAR=$DD/scinter_$POT.parm
251 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
252 export SCPPAR=$DD/scp.parm
253 export SCCORPAR=$DD/sccor_am1_pawel.dat
254 export THETPARPDB=$DD/thetaml.5parm
255 export ROTPARPDB=$DD/scgauss.parm
256 export PATTERN=$DD/patterns.cart
258 export SIDEP=$DD/contact.3.parm
260 #-----------------------------------------------------------------------------
261 echo CTEST_FULL_OUTPUT
262 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
267 # File permissions workaround
269 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
270 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
271 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
274 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
275 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
276 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
279 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
280 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
282 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
283 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
285 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
286 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
289 if(UNRES_MD_FF STREQUAL "E0LL2Y")
290 add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
291 endif(UNRES_MD_FF STREQUAL "E0LL2Y")