2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # build the xdrf library
9 #================================
10 add_subdirectory(xdrf)
12 #================================
13 # Set source file lists
14 #================================
99 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
113 energy_p_new_barrier.F
114 energy_p_new-sep_barrier.F
159 #================================================
160 # Set comipiler flags for different sourcefiles
161 #================================================
162 if (Fortran_COMPILER_NAME STREQUAL "ifort")
163 set(FFLAGS0 "-c -ip -w" )
164 set(FFLAGS1 "-c -w -g -d2 -CA -CB" )
165 set(FFLAGS2 "-c -w -g -00 ")
166 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
167 set(FFLAGS3 "-c -w -ipo " )
168 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
169 set(FFLAGS0 "-c -I. " )
170 set(FFLAGS1 "-c -g -I. " )
171 set(FFLAGS2 "-c -I. ")
172 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
173 set(FFLAGS3 "-c -I. " )
174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
177 # Add MPI compiler flags
179 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
180 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
181 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
182 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
183 endif(UNRES_WITH_MPI)
185 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
186 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
187 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
188 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
190 #=========================================
191 # Settings for GAB force field
192 #=========================================
193 if(UNRES_FF STREQUAL "GAB" )
194 # set preprocesor flags
195 set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
197 if (Fortran_COMPILER_NAME STREQUAL "ifort")
198 # Add ifort preprocessor flags
199 set(CPPFLAGS "${CPPFLAGS} -DPGI")
200 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
202 set(CPPFLAGS "${CPPFLAGS} -DG77")
203 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
205 set(CPPFLAGS "${CPPFLAGS} -DG77")
206 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
208 #=========================================
209 # Settings for E0LL2Y force field
210 #=========================================
211 elseif(UNRES_FF STREQUAL "E0LL2Y")
212 # set preprocesor flags
213 set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
215 if (Fortran_COMPILER_NAME STREQUAL "ifort")
216 # Add ifort preprocessor flags
217 set(CPPFLAGS "${CPPFLAGS} -DPGI")
218 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
220 endif(UNRES_FF STREQUAL "GAB")
222 # Add MPI preprocessor flags
224 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
225 endif(UNRES_WITH_MPI)
227 # Apply preprocesor flags to *.F files
228 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
230 # Apply preprocesor flags to proc_proc.c
231 set_property(SOURCE proc_proc.c APPEND PROPERTY COMPILE_DEFINITIONS "SGI" )
234 #========================================
235 # Setting binary name
236 #========================================
239 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
242 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
243 endif(UNRES_WITH_MPI)
245 #=========================================
246 # cinfo.f stupid workaround for cmake
248 #=========================================
249 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
250 add_executable(compinfo-mdm compinfo.c)
251 set_target_properties(compinfo-mdm PROPERTIES OUTPUT_NAME compinfo)
253 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
254 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
255 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
256 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
257 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
258 DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
259 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
261 #=========================================
262 # Set full unres MD sources
263 #=========================================
264 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c )
268 #=========================================
270 #=========================================
271 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
272 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
274 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
275 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
277 #=========================================
279 #=========================================
280 # link MPI library (libmpich.a)
282 target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} )
283 endif(UNRES_WITH_MPI)
285 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
286 target_link_libraries( UNRES_BIN-MD-M xdrf-MD-M )
288 #=========================================
290 #=========================================
292 #-- Copy all the data files from the test directory into the source directory
293 #SET(UNRES_TEST_FILES
297 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
298 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
299 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
300 # ADD_CUSTOM_COMMAND (
301 # TARGET ${UNRES_BIN}
303 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
305 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
307 #=========================================
308 # Generate data test files
309 #=========================================
311 #=========================================
313 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
317 #-----------------------------------------------------------------------------
318 UNRES_BIN=./${UNRES_BIN}
319 #-----------------------------------------------------------------------------
320 DD=${CMAKE_SOURCE_DIR}/PARAM
321 export BONDPAR=$DD/bond.parm
322 export THETPAR=$DD/thetaml.5parm
323 export ROTPAR=$DD/scgauss.parm
324 export TORPAR=$DD/torsion_631Gdp.parm
325 export TORDPAR=$DD/torsion_double_631Gdp.parm
326 export ELEPAR=$DD/electr_631Gdp.parm
327 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
328 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
329 export SCPPAR=$DD/scp.parm
330 export SCCORPAR=$DD/rotcorr_AM1.parm
331 export PATTERN=$DD/patterns.cart
332 #-----------------------------------------------------------------------------
336 #=========================================
338 #=========================================
340 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
342 SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
343 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
344 reset_moment=1000 reset_vel=1000 MDPDB
345 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
346 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
347 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
348 WVDWPP=0.11371 WHPB=1.00000 &
349 CUTOFF=7.00000 WCORR4=0.00000
354 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
356 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
358 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
360 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
367 if(NOT UNRES_WITH_MPI)
369 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
371 endif(NOT UNRES_WITH_MPI)