2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
84 if (Fortran_COMPILER_NAME STREQUAL "ifort")
85 set(UNRES_MD_SRC0 "${UNRES_MDM_SRC0} prng.f")
87 set(UNRES_MD_SRC0 "${UNRES_MDM_SRC0} prng_32.F")
88 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
92 energy_p_new_barrier.F
93 energy_p_new-sep_barrier.F
103 energy_p_new_barrier.F
104 energy_p_new-sep_barrier.F
140 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
141 set(UNRES_MD_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
142 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
144 #================================================
145 # Set comipiler flags for different sourcefiles
146 #================================================
147 if (Fortran_COMPILER_NAME STREQUAL "ifort")
148 set(FFLAGS0 "-ip -w" )
149 set(FFLAGS1 "-w -g -d2 -CA -CB" )
150 set(FFLAGS2 "-w -g -00 ")
151 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
152 set(FFLAGS3 "-w -ipo " )
153 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
155 set(FFLAGS1 "-g -I. " )
157 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
159 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
162 # Add MPI compiler flags
164 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
165 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
166 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
167 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
168 endif(UNRES_WITH_MPI)
170 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
171 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
172 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
173 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
175 #=========================================
176 # Settings for GAB force field
177 #=========================================
178 if(UNRES_MD_FF STREQUAL "GAB" )
179 # set preprocesor flags
180 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
182 #=========================================
183 # Settings for E0LL2Y force field
184 #=========================================
185 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
186 # set preprocesor flags
187 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
188 endif(UNRES_MD_FF STREQUAL "GAB")
190 #=========================================
191 # System specific flags
192 #=========================================
193 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
194 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
195 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
197 #=========================================
198 # Compiler specific flags
199 #=========================================
201 if (Fortran_COMPILER_NAME STREQUAL "ifort")
202 # Add ifort preprocessor flags
203 set(CPPFLAGS "${CPPFLAGS} -DPGI")
204 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
205 # Add new gfortran flags
206 set(CPPFLAGS "${CPPFLAGS} -DG77")
207 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
208 # Add old gfortran flags
209 set(CPPFLAGS "${CPPFLAGS} -DG77")
210 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
212 #=========================================
213 # Add MPI preprocessor flags
214 #=========================================
216 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
217 endif(UNRES_WITH_MPI)
219 # Apply preprocesor flags to *.F files
220 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
223 #========================================
224 # Setting binary name
225 #========================================
228 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
231 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
232 endif(UNRES_WITH_MPI)
234 #=========================================
235 # cinfo.f stupid workaround for cmake
237 #=========================================
238 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
239 add_executable(compinfo-md compinfo.c)
240 set_target_properties(compinfo-md PROPERTIES OUTPUT_NAME compinfo)
242 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
243 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
244 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
245 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
246 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
247 DEPENDS compinfo-md )
248 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
250 #=========================================
251 # Set full unres MD sources
252 #=========================================
253 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
256 #=========================================
258 #=========================================
259 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
260 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
261 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
262 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
265 #=========================================
267 #=========================================
268 # link MPI library (libmpich.a)
270 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
271 endif(UNRES_WITH_MPI)
273 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
274 target_link_libraries( UNRES_BIN-MD xdrf )
276 #=========================================
278 #=========================================
280 #-- Copy all the data files from the test directory into the source directory
281 #SET(UNRES_TEST_FILES
285 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
286 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
287 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
288 # ADD_CUSTOM_COMMAND (
289 # TARGET ${UNRES_BIN}
291 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
293 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
295 #=========================================
296 # Generate data test files
297 #=========================================
299 #=========================================
301 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
305 #-----------------------------------------------------------------------------
306 UNRES_BIN=./${UNRES_BIN}
307 #-----------------------------------------------------------------------------
308 DD=${CMAKE_SOURCE_DIR}/PARAM
309 export BONDPAR=$DD/bond.parm
310 export THETPAR=$DD/thetaml.5parm
311 export ROTPAR=$DD/scgauss.parm
312 export TORPAR=$DD/torsion_631Gdp.parm
313 export TORDPAR=$DD/torsion_double_631Gdp.parm
314 export ELEPAR=$DD/electr_631Gdp.parm
315 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
316 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
317 export SCPPAR=$DD/scp.parm
318 export SCCORPAR=$DD/rotcorr_AM1.parm
319 export PATTERN=$DD/patterns.cart
320 #-----------------------------------------------------------------------------
324 #=========================================
326 #=========================================
328 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
330 SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
331 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
332 reset_moment=1000 reset_vel=1000 MDPDB
333 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
334 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
335 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
336 WVDWPP=0.11371 WHPB=1.00000 &
337 CUTOFF=7.00000 WCORR4=0.00000
342 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
344 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
346 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
348 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
355 if(NOT UNRES_WITH_MPI)
357 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
360 endif(NOT UNRES_WITH_MPI)