2 # CMake project file for UNRES CSA version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
28 energy_p_new_barrier.F
70 set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
80 energy_p_new_barrier.F
105 #================================================
106 # Set comipiler flags for different sourcefiles
107 #================================================
108 if (Fortran_COMPILER_NAME STREQUAL "ifort")
109 set(FFLAGS0 "-c -ip -w" )
110 set(FFLAGS1 "-c -w -g -d2 -CA -CB" )
111 set(FFLAGS2 "-c -w -g -00 ")
112 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
113 set(FFLAGS3 "-c -w -ipo " )
114 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
115 set(FFLAGS0 "-std=legacy -cpp -c -I. ")
116 set(FFLAGS1 "-std=legacy -cpp -c -g -I. " )
117 set(FFLAGS2 "-std=legacy -cpp -c -I. ")
118 set(FFLAGS3 "-cpp -c -I. " )
119 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
122 # Add MPI compiler flags
124 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
125 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
126 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
127 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
128 endif(UNRES_WITH_MPI)
130 set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
131 set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
132 set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
133 set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
135 #=========================================
136 # Settings for CSA force fields
137 #=========================================
139 if(UNRES_CSA_FF STREQUAL "CASP3" )
140 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" )
141 elseif(UNRES_CSA_FF STREQUAL "ALPHA")
142 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
143 elseif(UNRES_CSA_FF STREQUAL "BETA")
144 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
145 elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
146 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
147 elseif(UNRES_CSA_FF STREQUAL "CASP5")
148 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
149 elseif(UNRES_CSA_FF STREQUAL "3P")
150 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
151 elseif(UNRES_CSA_FF STREQUAL "4P")
152 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
153 elseif(UNRES_CSA_FF STREQUAL "GAB" )
154 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
155 elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" )
156 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
157 endif(UNRES_CSA_FF STREQUAL "CASP3")
159 #=========================================
160 # System specific flags
161 #=========================================
162 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
163 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
164 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
166 #=========================================
167 # Compiler specific flags
168 #=========================================
170 if (Fortran_COMPILER_NAME STREQUAL "ifort")
171 # Add ifort preprocessor flags
172 set(CPPFLAGS "${CPPFLAGS} -DPGI")
173 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
174 # Add new gfortran flags
175 set(CPPFLAGS "${CPPFLAGS} -DG77")
176 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
177 # Add old gfortran flags
178 set(CPPFLAGS "${CPPFLAGS} -DG77")
179 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
181 #=========================================
182 # Add MPI preprocessor flags
183 #=========================================
184 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
186 #=========================================
187 # add 64-bit specific preprocessor flags
188 #=========================================
189 if (architektura STREQUAL "64")
190 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
191 endif (architektura STREQUAL "64")
193 # Apply preprocesor flags to *.F files
194 set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
197 #========================================
198 # Setting binary name
199 #========================================
200 set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe")
202 #=========================================
203 # cinfo.f workaround for CMake
204 #=========================================
205 # get the current date
209 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
211 "C CMake generated file
213 include 'COMMON.IOUNITS'
214 write(iout,*)'++++ Compile info ++++'
215 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
218 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
219 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
220 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
221 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
222 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
223 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
224 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
227 " write(iout,*)'++++ End of compile info ++++'
232 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
234 #=========================================
235 # Set full unres CSA sources
236 #=========================================
237 set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
239 #=========================================
241 #=========================================
242 add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
243 set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
244 set_property(TARGET UNRES_BIN-CSA PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
245 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
247 #=========================================
249 #=========================================
250 # link MPI library (libmpich.a)
251 target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} )
253 #target_link_libraries( ${UNRES_BIN} xdrf )
255 #=========================================
257 #=========================================
258 install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
261 #=========================================
263 #=========================================
265 #-- Copy all the data files from the test directory into the source directory
266 #SET(UNRES_TEST_FILES
270 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
271 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
272 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
273 # ADD_CUSTOM_COMMAND (
274 # TARGET ${UNRES_BIN}
276 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
278 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
280 #=========================================
281 # Generate data test files
282 #=========================================
284 #=========================================
286 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
290 #-----------------------------------------------------------------------------
291 #UNRES_BIN=./${UNRES_BIN}
292 #-----------------------------------------------------------------------------
293 #DD=${CMAKE_SOURCE_DIR}/PARAM
294 #export BONDPAR=$DD/bond.parm
295 #export THETPAR=$DD/thetaml.5parm
296 #export ROTPAR=$DD/scgauss.parm
297 #export TORPAR=$DD/torsion_631Gdp.parm
298 #export TORDPAR=$DD/torsion_double_631Gdp.parm
299 #export ELEPAR=$DD/electr_631Gdp.parm
300 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
301 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
302 #export SCPPAR=$DD/scp.parm
303 #export SCCORPAR=$DD/rotcorr_AM1.parm
304 #export PATTERN=$DD/patterns.cart
305 #-----------------------------------------------------------------------------
309 #=========================================
311 #=========================================
313 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
315 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
316 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
317 #reset_moment=1000 reset_vel=1000 MDPDB
318 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
319 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
320 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
321 #WVDWPP=0.11371 WHPB=1.00000 &
322 #CUTOFF=7.00000 WCORR4=0.00000
327 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
329 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
331 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
333 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
334 # -120.0000 -120.0000
340 #if(NOT UNRES_WITH_MPI)
342 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
344 #endif(NOT UNRES_WITH_MPI)