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 ${FFLAGS0} )
114 #=========================================
115 # Settings for GAB force field
116 #=========================================
117 if(UNRES_MD_FF STREQUAL "GAB" )
118 # set preprocesor flags
119 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
122 if(UNRES_MD_FF STREQUAL "GAB" )
123 # set preprocesor flags
124 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
128 #=========================================
129 # Settings for E0LL2Y force field
130 #=========================================
131 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
132 # set preprocesor flags
134 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
135 endif(UNRES_MD_FF STREQUAL "GAB")
137 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
138 endif(UNRES_MD_FF STREQUAL "GAB")
140 #=========================================
142 #=========================================
143 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
146 #=========================================
147 # System specific flags
148 #=========================================
149 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
150 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
151 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
153 #=========================================
154 # Compiler specific flags
155 #=========================================
157 if (Fortran_COMPILER_NAME STREQUAL "ifort")
158 # Add ifort preprocessor flags
159 set(CPPFLAGS "${CPPFLAGS} -DPGI")
160 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
161 # Add new gfortran flags
162 set(CPPFLAGS "${CPPFLAGS} -DG77")
163 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
164 # Add old gfortran flags
165 set(CPPFLAGS "${CPPFLAGS} -DG77")
166 else (Fortran_COMPILER_NAME STREQUAL "ifort")
167 # Default preprocessor flags
168 set(CPPFLAGS "${CPPFLAGS} -DPGI")
169 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
171 #=========================================
172 # Add MPI preprocessor flags
173 #=========================================
174 set(CPPFLAGS "${CPPFLAGS} -DMPI")
176 #=========================================
177 # Add 64-bit specific preprocessor flags
178 #=========================================
179 if (architektura STREQUAL "64")
180 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
181 endif (architektura STREQUAL "64")
183 #=========================================
184 # Apply preprocesor flags to *.F files
185 #=========================================
186 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
189 #========================================
190 # Setting binary name
191 #========================================
192 set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
194 #=========================================
195 # cinfo.f workaround for CMake
196 #=========================================
197 # get the current date
201 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
203 "C CMake generated file
205 include 'COMMON.IOUNITS'
206 write(iout,*)'++++ Compile info ++++'
207 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
210 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
211 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
212 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
213 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
214 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
215 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
216 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
219 " write(iout,*)'++++ End of compile info ++++'
224 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
226 #=========================================
227 # Set full unres CSA sources
228 #=========================================
229 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
231 #=========================================
233 #=========================================
234 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
235 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
237 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
238 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
240 #=========================================
242 #=========================================
243 # link MPI library (libmpich.a)
244 target_link_libraries( UNRES_WHAM_M_BIN ${MPIF_LIBRARIES} )
246 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
248 #=========================================
250 #=========================================
252 #-- Copy all the data files from the test directory into the source directory
253 #SET(UNRES_TEST_FILES
257 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
258 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
259 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
260 # ADD_CUSTOM_COMMAND (
261 # TARGET ${UNRES_BIN}
263 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
265 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
267 #=========================================
268 # Generate data test files
269 #=========================================
271 #=========================================
273 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
277 #-----------------------------------------------------------------------------
278 #UNRES_BIN=./${UNRES_BIN}
279 #-----------------------------------------------------------------------------
280 #DD=${CMAKE_SOURCE_DIR}/PARAM
281 #export BONDPAR=$DD/bond.parm
282 #export THETPAR=$DD/thetaml.5parm
283 #export ROTPAR=$DD/scgauss.parm
284 #export TORPAR=$DD/torsion_631Gdp.parm
285 #export TORDPAR=$DD/torsion_double_631Gdp.parm
286 #export ELEPAR=$DD/electr_631Gdp.parm
287 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
288 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
289 #export SCPPAR=$DD/scp.parm
290 #export SCCORPAR=$DD/rotcorr_AM1.parm
291 #export PATTERN=$DD/patterns.cart
292 #-----------------------------------------------------------------------------
296 #=========================================
298 #=========================================
300 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
302 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
303 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
304 #reset_moment=1000 reset_vel=1000 MDPDB
305 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
306 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
307 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
308 #WVDWPP=0.11371 WHPB=1.00000 &
309 #CUTOFF=7.00000 WCORR4=0.00000
314 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
316 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
318 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
320 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
321 # -120.0000 -120.0000
327 #if(NOT UNRES_WITH_MPI)
329 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
331 #endif(NOT UNRES_WITH_MPI)