2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
85 energy_p_new_barrier.F
86 energy_p_new-sep_barrier.F
96 energy_p_new_barrier.F
97 energy_p_new-sep_barrier.F
133 #================================================
134 # Set comipiler flags for different sourcefiles
135 #================================================
136 if (Fortran_COMPILER_NAME STREQUAL "ifort")
137 set(FFLAGS0 "-ip -w" )
138 set(FFLAGS1 "-w -g -d2 -CA -CB" )
139 set(FFLAGS2 "-w -g -00 ")
140 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
141 set(FFLAGS3 "-w -ipo " )
142 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
144 set(FFLAGS1 "-g -I. " )
146 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
148 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
151 # Add MPI compiler flags
153 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
154 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
155 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
156 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
157 endif(UNRES_WITH_MPI)
159 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
160 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
161 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
162 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
164 #=========================================
165 # Settings for GAB force field
166 #=========================================
167 if(UNRES_MD_FF STREQUAL "GAB" )
168 # set preprocesor flags
169 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
171 #=========================================
172 # Settings for E0LL2Y force field
173 #=========================================
174 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
175 # set preprocesor flags
176 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
177 endif(UNRES_MD_FF STREQUAL "GAB")
179 #=========================================
180 # System specific flags
181 #=========================================
182 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
183 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
184 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
186 #=========================================
187 # Compiler specific flags
188 #=========================================
190 if (Fortran_COMPILER_NAME STREQUAL "ifort")
191 # Add ifort preprocessor flags
192 set(CPPFLAGS "${CPPFLAGS} -DPGI")
193 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
194 # Add new gfortran flags
195 set(CPPFLAGS "${CPPFLAGS} -DG77")
196 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
197 # Add old gfortran flags
198 set(CPPFLAGS "${CPPFLAGS} -DG77")
199 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
201 #=========================================
202 # Add MPI preprocessor flags
203 #=========================================
205 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
206 endif(UNRES_WITH_MPI)
208 # Apply preprocesor flags to *.F files
209 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
212 #========================================
213 # Setting binary name
214 #========================================
217 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
220 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
221 endif(UNRES_WITH_MPI)
223 #=========================================
224 # cinfo.f stupid workaround for cmake
226 #=========================================
227 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
228 add_executable(compinfo-md compinfo.c)
229 set_target_properties(compinfo-md PROPERTIES OUTPUT_NAME compinfo)
231 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
232 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
233 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
234 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
235 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
236 DEPENDS compinfo-md )
237 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
239 #=========================================
240 # Set full unres MD sources
241 #=========================================
242 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
245 #=========================================
247 #=========================================
248 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
249 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
250 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
251 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
254 #=========================================
256 #=========================================
257 # link MPI library (libmpich.a)
259 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
260 endif(UNRES_WITH_MPI)
262 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
263 target_link_libraries( UNRES_BIN-MD xdrf )
265 #=========================================
267 #=========================================
269 #-- Copy all the data files from the test directory into the source directory
270 #SET(UNRES_TEST_FILES
274 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
275 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
276 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
277 # ADD_CUSTOM_COMMAND (
278 # TARGET ${UNRES_BIN}
280 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
282 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
284 #=========================================
285 # Generate data test files
286 #=========================================
288 #=========================================
290 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
294 #-----------------------------------------------------------------------------
295 UNRES_BIN=./${UNRES_BIN}
296 #-----------------------------------------------------------------------------
297 DD=${CMAKE_SOURCE_DIR}/PARAM
298 export BONDPAR=$DD/bond.parm
299 export THETPAR=$DD/thetaml.5parm
300 export ROTPAR=$DD/scgauss.parm
301 export TORPAR=$DD/torsion_631Gdp.parm
302 export TORDPAR=$DD/torsion_double_631Gdp.parm
303 export ELEPAR=$DD/electr_631Gdp.parm
304 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
305 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
306 export SCPPAR=$DD/scp.parm
307 export SCCORPAR=$DD/rotcorr_AM1.parm
308 export PATTERN=$DD/patterns.cart
309 #-----------------------------------------------------------------------------
313 #=========================================
315 #=========================================
317 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
319 SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
320 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
321 reset_moment=1000 reset_vel=1000 MDPDB
322 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
323 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
324 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
325 WVDWPP=0.11371 WHPB=1.00000 &
326 CUTOFF=7.00000 WCORR4=0.00000
331 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
333 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
335 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
337 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
344 if(NOT UNRES_WITH_MPI)
346 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
349 endif(NOT UNRES_WITH_MPI)