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 ${FFLAGS0} )
114 #=========================================
115 # WHAM preprocesor flags
116 #=========================================
118 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
120 #=========================================
121 # System specific flags
122 #=========================================
123 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
124 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
125 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
127 #=========================================
128 # Compiler specific flags
129 #=========================================
131 if (Fortran_COMPILER_NAME STREQUAL "ifort")
132 # Add ifort preprocessor flags
133 set(CPPFLAGS "${CPPFLAGS} -DPGI")
134 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
135 # Add new gfortran flags
136 set(CPPFLAGS "${CPPFLAGS} -DG77")
137 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
138 # Add old gfortran flags
139 set(CPPFLAGS "${CPPFLAGS} -DG77")
140 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
142 #=========================================
143 # Add MPI preprocessor flags
144 #=========================================
145 set(CPPFLAGS "${CPPFLAGS} -DMPI")
147 #=========================================
148 # Add 64-bit specific preprocessor flags
149 #=========================================
150 if (architektura STREQUAL "64")
151 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
152 endif (architektura STREQUAL "64")
154 #=========================================
155 # Apply preprocesor flags to *.F files
156 #=========================================
157 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
160 #========================================
161 # Setting binary name
162 #========================================
163 set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
165 #=========================================
166 # cinfo.f workaround for CMake
167 #=========================================
171 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
172 "C CMake generated file
174 include 'COMMON.IOUNITS'
175 write(iout,*)'++++ Compile info ++++'
176 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
177 write(iout,*)'Compiled ${DATE}'
178 write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
179 write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
180 write(iout,*)'OS release: ${CMAKE_SYSTEM}'
181 write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
182 write(iout,*)'Force field: ${UNRES_MD_FF}'
183 write(iout,*)'++++ End of compile info ++++'
188 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
190 #=========================================
191 # Set full unres CSA sources
192 #=========================================
193 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
195 #=========================================
197 #=========================================
198 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
199 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
201 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
202 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
204 #=========================================
206 #=========================================
207 # link MPI library (libmpich.a)
208 target_link_libraries( UNRES_WHAM_M_BIN ${MPIF_LIBRARIES} )
210 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
212 #=========================================
214 #=========================================
216 #-- Copy all the data files from the test directory into the source directory
217 #SET(UNRES_TEST_FILES
221 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
222 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
223 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
224 # ADD_CUSTOM_COMMAND (
225 # TARGET ${UNRES_BIN}
227 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
229 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
231 #=========================================
232 # Generate data test files
233 #=========================================
235 #=========================================
237 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
241 #-----------------------------------------------------------------------------
242 #UNRES_BIN=./${UNRES_BIN}
243 #-----------------------------------------------------------------------------
244 #DD=${CMAKE_SOURCE_DIR}/PARAM
245 #export BONDPAR=$DD/bond.parm
246 #export THETPAR=$DD/thetaml.5parm
247 #export ROTPAR=$DD/scgauss.parm
248 #export TORPAR=$DD/torsion_631Gdp.parm
249 #export TORDPAR=$DD/torsion_double_631Gdp.parm
250 #export ELEPAR=$DD/electr_631Gdp.parm
251 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
252 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
253 #export SCPPAR=$DD/scp.parm
254 #export SCCORPAR=$DD/rotcorr_AM1.parm
255 #export PATTERN=$DD/patterns.cart
256 #-----------------------------------------------------------------------------
260 #=========================================
262 #=========================================
264 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
266 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
267 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
268 #reset_moment=1000 reset_vel=1000 MDPDB
269 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
270 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
271 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
272 #WVDWPP=0.11371 WHPB=1.00000 &
273 #CUTOFF=7.00000 WCORR4=0.00000
278 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
280 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
282 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
284 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
285 # -120.0000 -120.0000
291 #if(NOT UNRES_WITH_MPI)
293 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
295 #endif(NOT UNRES_WITH_MPI)