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${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" )
100 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
101 set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres
102 -I${MPIF_INCLUDE_DIRECTORIES}" )
103 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
106 #=========================================
107 # Add MPI compiler flags
108 #=========================================
110 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
111 endif(UNRES_WITH_MPI)
113 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
115 #=========================================
116 # WHAM preprocesor flags
117 #=========================================
119 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
121 #=========================================
122 # System specific flags
123 #=========================================
124 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
125 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
126 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
128 #=========================================
129 # Compiler specific flags
130 #=========================================
132 if (Fortran_COMPILER_NAME STREQUAL "ifort")
133 # Add ifort preprocessor flags
134 set(CPPFLAGS "${CPPFLAGS} -DPGI")
135 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
136 # Add new gfortran flags
137 set(CPPFLAGS "${CPPFLAGS} -DG77")
138 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
139 # Add old gfortran flags
140 set(CPPFLAGS "${CPPFLAGS} -DG77")
141 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
143 #=========================================
144 # Add MPI preprocessor flags
145 #=========================================
146 set(CPPFLAGS "${CPPFLAGS} -DMPI")
148 #=========================================
149 # Add 64-bit specific preprocessor flags
150 #=========================================
151 if (architektura STREQUAL "64")
152 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
153 endif (architektura STREQUAL "64")
155 #=========================================
156 # Apply preprocesor flags to *.F files
157 #=========================================
158 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
161 #========================================
162 # Setting binary name
163 #========================================
164 set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
166 #=========================================
167 # cinfo.f stupid workaround for cmake
169 #=========================================
170 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
171 add_executable(compinfo-wham-m compinfo.c)
172 set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
174 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
175 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
176 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
177 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
178 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
179 DEPENDS compinfo-wham-m )
180 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
182 #=========================================
183 # Set full unres CSA sources
184 #=========================================
185 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c)
187 #=========================================
189 #=========================================
190 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
191 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
193 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
194 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
196 #=========================================
198 #=========================================
199 # link MPI library (libmpich.a)
200 target_link_libraries( UNRES_WHAM_M_BIN ${MPIF_LIBRARIES} )
202 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
204 #=========================================
206 #=========================================
208 #-- Copy all the data files from the test directory into the source directory
209 #SET(UNRES_TEST_FILES
213 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
214 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
215 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
216 # ADD_CUSTOM_COMMAND (
217 # TARGET ${UNRES_BIN}
219 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
221 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
223 #=========================================
224 # Generate data test files
225 #=========================================
227 #=========================================
229 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
233 #-----------------------------------------------------------------------------
234 #UNRES_BIN=./${UNRES_BIN}
235 #-----------------------------------------------------------------------------
236 #DD=${CMAKE_SOURCE_DIR}/PARAM
237 #export BONDPAR=$DD/bond.parm
238 #export THETPAR=$DD/thetaml.5parm
239 #export ROTPAR=$DD/scgauss.parm
240 #export TORPAR=$DD/torsion_631Gdp.parm
241 #export TORDPAR=$DD/torsion_double_631Gdp.parm
242 #export ELEPAR=$DD/electr_631Gdp.parm
243 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
244 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
245 #export SCPPAR=$DD/scp.parm
246 #export SCCORPAR=$DD/rotcorr_AM1.parm
247 #export PATTERN=$DD/patterns.cart
248 #-----------------------------------------------------------------------------
252 #=========================================
254 #=========================================
256 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
258 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
259 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
260 #reset_moment=1000 reset_vel=1000 MDPDB
261 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
262 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
263 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
264 #WVDWPP=0.11371 WHPB=1.00000 &
265 #CUTOFF=7.00000 WCORR4=0.00000
270 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
272 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
274 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
276 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
277 # -120.0000 -120.0000
283 #if(NOT UNRES_WITH_MPI)
285 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
287 #endif(NOT UNRES_WITH_MPI)