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 "-std=legacy -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 ${FFLAGS0} )
114 #=========================================
115 # Settings for GAB force field
116 #=========================================
117 if(UNRES_MD_FF STREQUAL "GAB" )
118 # set preprocesor flags
119 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
121 #=========================================
122 # Settings for E0LL2Y force field
123 #=========================================
124 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
125 # set preprocesor flags
126 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
127 endif(UNRES_MD_FF STREQUAL "GAB")
129 #=========================================
130 # System specific flags
131 #=========================================
132 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
133 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
134 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
136 #=========================================
137 # Compiler specific flags
138 #=========================================
140 if (Fortran_COMPILER_NAME STREQUAL "ifort")
141 # Add ifort preprocessor flags
142 set(CPPFLAGS "${CPPFLAGS} -DPGI")
143 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
144 # Add new gfortran flags
145 set(CPPFLAGS "${CPPFLAGS} -DG77")
146 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
147 # Add old gfortran flags
148 set(CPPFLAGS "${CPPFLAGS} -DG77")
149 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
151 #=========================================
152 # Add MPI preprocessor flags
153 #=========================================
154 set(CPPFLAGS "${CPPFLAGS} -DMPI")
156 #=========================================
157 # Add 64-bit specific preprocessor flags
158 #=========================================
159 if (architektura STREQUAL "64")
160 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
161 endif (architektura STREQUAL "64")
163 #=========================================
164 # Apply preprocesor flags to *.F files
165 #=========================================
166 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
169 #========================================
170 # Setting binary name
171 #========================================
172 set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
174 #=========================================
175 # cinfo.f workaround for CMake
176 #=========================================
177 # get the current date
181 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
183 "C CMake generated file
185 include 'COMMON.IOUNITS'
186 write(iout,*)'++++ Compile info ++++'
187 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
190 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
191 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
192 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
193 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
194 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
195 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
196 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
199 " write(iout,*)'++++ End of compile info ++++'
204 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
206 #=========================================
207 # Set full unres CSA sources
208 #=========================================
209 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
211 #=========================================
213 #=========================================
214 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
215 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
217 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
218 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
220 #=========================================
222 #=========================================
223 # link MPI library (libmpich.a)
224 target_link_libraries( UNRES_WHAM_M_BIN ${MPIF_LIBRARIES} )
226 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
228 #=========================================
230 #=========================================
232 #-- Copy all the data files from the test directory into the source directory
233 #SET(UNRES_TEST_FILES
237 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
238 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
239 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
240 # ADD_CUSTOM_COMMAND (
241 # TARGET ${UNRES_BIN}
243 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
245 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
247 #=========================================
248 # Generate data test files
249 #=========================================
251 #=========================================
253 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
257 #-----------------------------------------------------------------------------
258 #UNRES_BIN=./${UNRES_BIN}
259 #-----------------------------------------------------------------------------
260 #DD=${CMAKE_SOURCE_DIR}/PARAM
261 #export BONDPAR=$DD/bond.parm
262 #export THETPAR=$DD/thetaml.5parm
263 #export ROTPAR=$DD/scgauss.parm
264 #export TORPAR=$DD/torsion_631Gdp.parm
265 #export TORDPAR=$DD/torsion_double_631Gdp.parm
266 #export ELEPAR=$DD/electr_631Gdp.parm
267 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
268 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
269 #export SCPPAR=$DD/scp.parm
270 #export SCCORPAR=$DD/rotcorr_AM1.parm
271 #export PATTERN=$DD/patterns.cart
272 #-----------------------------------------------------------------------------
276 #=========================================
278 #=========================================
280 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
282 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
283 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
284 #reset_moment=1000 reset_vel=1000 MDPDB
285 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
286 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
287 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
288 #WVDWPP=0.11371 WHPB=1.00000 &
289 #CUTOFF=7.00000 WCORR4=0.00000
294 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
296 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
298 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
300 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
301 # -120.0000 -120.0000
307 #if(NOT UNRES_WITH_MPI)
309 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
311 #endif(NOT UNRES_WITH_MPI)