2 # CMake project file for WHAM single chain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
93 #================================================
94 # Set comipiler flags for different sourcefiles
95 #================================================
96 if (Fortran_COMPILER_NAME STREQUAL "ifort")
97 set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
98 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
99 set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
101 set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
102 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
105 #=========================================
106 # Add MPI compiler flags
107 #=========================================
109 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
110 endif(UNRES_WITH_MPI)
112 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
114 #=========================================
115 # Settings for GAB force field
116 #=========================================
118 if(UNRES_MD_FF STREQUAL "GAB" )
119 # set preprocesor flags
120 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
122 #=========================================
123 # Settings for E0LL2Y force field
124 #=========================================
125 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
126 # set preprocesor flags
127 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
128 endif(UNRES_MD_FF STREQUAL "GAB")
131 #=========================================
133 #=========================================
134 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM ")
137 #=========================================
138 # System specific flags
139 #=========================================
140 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
141 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
142 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
144 #=========================================
145 # Compiler specific flags
146 #=========================================
148 if (Fortran_COMPILER_NAME STREQUAL "ifort")
149 # Add ifort preprocessor flags
150 set(CPPFLAGS "${CPPFLAGS} -DPGI")
151 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
152 # Add new gfortran flags
153 set(CPPFLAGS "${CPPFLAGS} -DG77")
154 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
155 # Add old gfortran flags
156 set(CPPFLAGS "${CPPFLAGS} -DG77")
157 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
159 #=========================================
160 # Add MPI preprocessor flags
161 #=========================================
162 set(CPPFLAGS "${CPPFLAGS} -DMPI")
164 #=========================================
165 # Add 64-bit specific preprocessor flags
166 #=========================================
167 if (architektura STREQUAL "64")
168 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
169 endif (architektura STREQUAL "64")
171 #=========================================
172 # Apply preprocesor flags to *.F files
173 #=========================================
174 set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
177 #========================================
178 # Setting binary name
179 #========================================
180 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
182 #=========================================
183 # cinfo.f workaround for CMake
184 #=========================================
185 # get the current date
189 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
191 "C CMake generated file
193 include 'COMMON.IOUNITS'
194 write(iout,*)'++++ Compile info ++++'
195 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
198 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
199 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
200 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
201 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
202 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
203 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
204 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
207 " write(iout,*)'++++ End of compile info ++++'
212 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
214 #=========================================
215 # Set full unres CSA sources
216 #=========================================
217 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
219 #=========================================
221 #=========================================
222 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
223 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
225 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
226 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
228 #=========================================
230 #=========================================
231 # link MPI library (libmpich.a)
232 target_link_libraries( UNRES_WHAM_BIN ${MPIF_LIBRARIES} )
234 target_link_libraries( UNRES_WHAM_BIN xdrf )
236 #=========================================
238 #=========================================
240 #-- Copy all the data files from the test directory into the source directory
241 #SET(UNRES_TEST_FILES
245 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
246 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
247 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
248 # ADD_CUSTOM_COMMAND (
249 # TARGET ${UNRES_BIN}
251 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
253 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
255 #=========================================
256 # Generate data test files
257 #=========================================
259 #=========================================
261 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
265 #-----------------------------------------------------------------------------
266 #UNRES_BIN=./${UNRES_BIN}
267 #-----------------------------------------------------------------------------
268 #DD=${CMAKE_SOURCE_DIR}/PARAM
269 #export BONDPAR=$DD/bond.parm
270 #export THETPAR=$DD/thetaml.5parm
271 #export ROTPAR=$DD/scgauss.parm
272 #export TORPAR=$DD/torsion_631Gdp.parm
273 #export TORDPAR=$DD/torsion_double_631Gdp.parm
274 #export ELEPAR=$DD/electr_631Gdp.parm
275 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
276 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
277 #export SCPPAR=$DD/scp.parm
278 #export SCCORPAR=$DD/rotcorr_AM1.parm
279 #export PATTERN=$DD/patterns.cart
280 #-----------------------------------------------------------------------------
284 #=========================================
286 #=========================================
288 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
290 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
291 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
292 #reset_moment=1000 reset_vel=1000 MDPDB
293 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
294 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
295 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
296 #WVDWPP=0.11371 WHPB=1.00000 &
297 #CUTOFF=7.00000 WCORR4=0.00000
302 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
304 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
306 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
308 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
309 # -120.0000 -120.0000
315 #if(NOT UNRES_WITH_MPI)
317 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
319 #endif(NOT UNRES_WITH_MPI)