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${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" )
102 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
105 #=========================================
106 # Add MPI compiler flags
107 #=========================================
109 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
110 endif(UNRES_WITH_MPI)
112 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
114 #=========================================
115 # WHAM preprocesor flags
116 #=========================================
118 if(UNRES_MD_FF STREQUAL "GAB" )
119 # set preprocesor flags
120 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
122 #=========================================
123 # Settings for E0LL2Y force field
124 #=========================================
125 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
126 # set preprocesor flags
127 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
128 endif(UNRES_MD_FF STREQUAL "GAB")
130 #=========================================
131 # System specific flags
132 #=========================================
133 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
134 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
135 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
137 #=========================================
138 # Compiler specific flags
139 #=========================================
141 if (Fortran_COMPILER_NAME STREQUAL "ifort")
142 # Add ifort preprocessor flags
143 set(CPPFLAGS "${CPPFLAGS} -DPGI")
144 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
145 # Add new gfortran flags
146 set(CPPFLAGS "${CPPFLAGS} -DG77")
147 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
148 # Add old gfortran flags
149 set(CPPFLAGS "${CPPFLAGS} -DG77")
150 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
152 #=========================================
153 # Add MPI preprocessor flags
154 #=========================================
155 set(CPPFLAGS "${CPPFLAGS} -DMPI")
157 #=========================================
158 # Add 64-bit specific preprocessor flags
159 #=========================================
160 if (architektura STREQUAL "64")
161 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
162 endif (architektura STREQUAL "64")
164 #=========================================
165 # Apply preprocesor flags to *.F files
166 #=========================================
167 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
170 #========================================
171 # Setting binary name
172 #========================================
173 set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
175 #=========================================
176 # cinfo.f stupid workaround for cmake
178 #=========================================
179 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
180 add_executable(compinfo-wham-m compinfo.c)
181 set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
183 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
184 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
185 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
186 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
187 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
188 DEPENDS compinfo-wham-m )
189 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
191 #=========================================
192 # Set full unres CSA sources
193 #=========================================
194 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c)
196 #=========================================
198 #=========================================
199 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
200 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
202 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
203 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
205 #=========================================
207 #=========================================
208 # link MPI library (libmpich.a)
209 target_link_libraries( UNRES_WHAM_M_BIN ${MPIF_LIBRARIES} )
211 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
213 #=========================================
215 #=========================================
217 #-- Copy all the data files from the test directory into the source directory
218 #SET(UNRES_TEST_FILES
222 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
223 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
224 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
225 # ADD_CUSTOM_COMMAND (
226 # TARGET ${UNRES_BIN}
228 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
230 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
232 #=========================================
233 # Generate data test files
234 #=========================================
236 #=========================================
238 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
242 #-----------------------------------------------------------------------------
243 #UNRES_BIN=./${UNRES_BIN}
244 #-----------------------------------------------------------------------------
245 #DD=${CMAKE_SOURCE_DIR}/PARAM
246 #export BONDPAR=$DD/bond.parm
247 #export THETPAR=$DD/thetaml.5parm
248 #export ROTPAR=$DD/scgauss.parm
249 #export TORPAR=$DD/torsion_631Gdp.parm
250 #export TORDPAR=$DD/torsion_double_631Gdp.parm
251 #export ELEPAR=$DD/electr_631Gdp.parm
252 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
253 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
254 #export SCPPAR=$DD/scp.parm
255 #export SCCORPAR=$DD/rotcorr_AM1.parm
256 #export PATTERN=$DD/patterns.cart
257 #-----------------------------------------------------------------------------
261 #=========================================
263 #=========================================
265 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
267 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
268 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
269 #reset_moment=1000 reset_vel=1000 MDPDB
270 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
271 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
272 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
273 #WVDWPP=0.11371 WHPB=1.00000 &
274 #CUTOFF=7.00000 WCORR4=0.00000
279 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
281 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
283 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
285 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
286 # -120.0000 -120.0000
292 #if(NOT UNRES_WITH_MPI)
294 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
296 #endif(NOT UNRES_WITH_MPI)