2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
83 if(Fortran_COMPILER_NAME STREQUAL "ifort")
84 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
86 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
87 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
91 energy_p_new_barrier.F
92 energy_p_new-sep_barrier.F
102 energy_p_new_barrier.F
103 energy_p_new-sep_barrier.F
139 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
140 set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
141 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
143 #================================================
144 # Set comipiler flags for different sourcefiles
145 #================================================
146 if (Fortran_COMPILER_NAME STREQUAL "ifort")
147 set(FFLAGS0 "-ip -w" )
148 set(FFLAGS1 "-w -g -d2 -CA -CB" )
149 set(FFLAGS2 "-w -g -00 ")
150 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
151 set(FFLAGS3 "-w -ipo " )
152 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
154 set(FFLAGS1 "-g -I. " )
156 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
158 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
161 # Add MPI compiler flags
163 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
164 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
165 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
166 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
167 endif(UNRES_WITH_MPI)
169 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
170 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
171 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
172 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
174 #=========================================
175 # Settings for GAB force field
176 #=========================================
177 if(UNRES_MD_FF STREQUAL "GAB" )
178 # set preprocesor flags
179 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
181 #=========================================
182 # Settings for E0LL2Y force field
183 #=========================================
184 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
185 # set preprocesor flags
186 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
187 endif(UNRES_MD_FF STREQUAL "GAB")
189 #=========================================
190 # System specific flags
191 #=========================================
192 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
193 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
194 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
196 #=========================================
197 # Compiler specific flags
198 #=========================================
200 if (Fortran_COMPILER_NAME STREQUAL "ifort")
201 # Add ifort preprocessor flags
202 set(CPPFLAGS "${CPPFLAGS} -DPGI")
203 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
204 # Add new gfortran flags
205 set(CPPFLAGS "${CPPFLAGS} -DG77")
206 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
207 # Add old gfortran flags
208 set(CPPFLAGS "${CPPFLAGS} -DG77")
209 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
211 #=========================================
212 # Add MPI preprocessor flags
213 #=========================================
215 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
216 endif(UNRES_WITH_MPI)
218 # Apply preprocesor flags to *.F files
219 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
222 #========================================
223 # Setting binary name
224 #========================================
227 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
230 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
231 endif(UNRES_WITH_MPI)
233 #=========================================
234 # cinfo.f stupid workaround for cmake
236 #=========================================
237 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
238 add_executable(compinfo-md compinfo.c)
239 set_target_properties(compinfo-md PROPERTIES OUTPUT_NAME compinfo)
241 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
242 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
243 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
244 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
245 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
246 DEPENDS compinfo-md )
247 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
249 #=========================================
250 # Set full unres MD sources
251 #=========================================
252 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
255 #=========================================
257 #=========================================
258 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
259 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
260 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
261 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
264 #=========================================
266 #=========================================
267 # link MPI library (libmpich.a)
269 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
270 endif(UNRES_WITH_MPI)
272 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
273 target_link_libraries( UNRES_BIN-MD xdrf )
275 #=========================================
277 #=========================================
279 #-- Copy all the data files from the test directory into the source directory
280 #SET(UNRES_TEST_FILES
284 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
285 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
286 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
287 # ADD_CUSTOM_COMMAND (
288 # TARGET ${UNRES_BIN}
290 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
292 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
294 #=========================================
295 # Generate data test files
296 #=========================================
298 #=========================================
300 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
304 #-----------------------------------------------------------------------------
305 UNRES_BIN=./${UNRES_BIN}
306 #-----------------------------------------------------------------------------
307 DD=${CMAKE_SOURCE_DIR}/PARAM
308 export BONDPAR=$DD/bond.parm
309 export THETPAR=$DD/thetaml.5parm
310 export ROTPAR=$DD/scgauss.parm
311 export TORPAR=$DD/torsion_631Gdp.parm
312 export TORDPAR=$DD/torsion_double_631Gdp.parm
313 export ELEPAR=$DD/electr_631Gdp.parm
314 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
315 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
316 export SCPPAR=$DD/scp.parm
317 export SCCORPAR=$DD/rotcorr_AM1.parm
318 export PATTERN=$DD/patterns.cart
319 #-----------------------------------------------------------------------------
323 #=========================================
325 #=========================================
327 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
329 SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
330 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
331 reset_moment=1000 reset_vel=1000 MDPDB
332 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
333 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
334 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
335 WVDWPP=0.11371 WHPB=1.00000 &
336 CUTOFF=7.00000 WCORR4=0.00000
341 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
343 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
345 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
347 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
354 if(NOT UNRES_WITH_MPI)
356 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
359 endif(NOT UNRES_WITH_MPI)