2 # CMake project file for WHAM single chain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
91 #================================================
92 # Set comipiler flags for different sourcefiles
93 #================================================
94 if (Fortran_COMPILER_NAME STREQUAL "ifort")
95 set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
96 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
97 set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
98 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
101 #=========================================
102 # Add MPI compiler flags
103 #=========================================
105 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
106 endif(UNRES_WITH_MPI)
108 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
110 #=========================================
111 # Settings for GAB force field
112 #=========================================
114 if(UNRES_MD_FF STREQUAL "GAB" )
115 # set preprocesor flags
116 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
118 #=========================================
119 # Settings for E0LL2Y force field
120 #=========================================
121 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
122 # set preprocesor flags
123 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
124 endif(UNRES_MD_FF STREQUAL "GAB")
127 #=========================================
129 #=========================================
130 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
133 #=========================================
134 # System specific flags
135 #=========================================
136 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
137 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
138 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
140 #=========================================
141 # Compiler specific flags
142 #=========================================
144 if (Fortran_COMPILER_NAME STREQUAL "ifort")
145 # Add ifort preprocessor flags
146 set(CPPFLAGS "${CPPFLAGS} -DPGI")
147 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
148 # Add new gfortran flags
149 set(CPPFLAGS "${CPPFLAGS} -DG77")
150 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
151 # Add old gfortran flags
152 set(CPPFLAGS "${CPPFLAGS} -DG77")
153 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
155 #=========================================
156 # Add MPI preprocessor flags
157 #=========================================
158 set(CPPFLAGS "${CPPFLAGS} -DMPI")
160 #=========================================
161 # Add 64-bit specific preprocessor flags
162 #=========================================
163 if (architektura STREQUAL "64")
164 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
165 endif (architektura STREQUAL "64")
167 #=========================================
168 # Apply preprocesor flags to *.F files
169 #=========================================
170 set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
173 #========================================
174 # Setting binary name
175 #========================================
176 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
178 #=========================================
179 # cinfo.f workaround for CMake
180 #=========================================
181 # get the current date
185 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
187 "C CMake generated file
189 include 'COMMON.IOUNITS'
190 write(iout,*)'++++ Compile info ++++'
191 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
194 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
195 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
196 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
197 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
198 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
199 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
200 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
203 " write(iout,*)'++++ End of compile info ++++'
208 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
210 #=========================================
211 # Set full unres CSA sources
212 #=========================================
213 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
215 #=========================================
217 #=========================================
218 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
219 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
221 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
222 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
224 #=========================================
226 #=========================================
227 # link MPI library (libmpich.a)
228 target_link_libraries( UNRES_WHAM_BIN ${MPIF_LIBRARIES} )
230 target_link_libraries( UNRES_WHAM_BIN xdrf )
232 #=========================================
234 #=========================================
236 #-- Copy all the data files from the test directory into the source directory
237 #SET(UNRES_TEST_FILES
241 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
242 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
243 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
244 # ADD_CUSTOM_COMMAND (
245 # TARGET ${UNRES_BIN}
247 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
249 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
251 #=========================================
252 # Generate data test files
253 #=========================================
255 #=========================================
257 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
261 #-----------------------------------------------------------------------------
262 #UNRES_BIN=./${UNRES_BIN}
263 #-----------------------------------------------------------------------------
264 #DD=${CMAKE_SOURCE_DIR}/PARAM
265 #export BONDPAR=$DD/bond.parm
266 #export THETPAR=$DD/thetaml.5parm
267 #export ROTPAR=$DD/scgauss.parm
268 #export TORPAR=$DD/torsion_631Gdp.parm
269 #export TORDPAR=$DD/torsion_double_631Gdp.parm
270 #export ELEPAR=$DD/electr_631Gdp.parm
271 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
272 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
273 #export SCPPAR=$DD/scp.parm
274 #export SCCORPAR=$DD/rotcorr_AM1.parm
275 #export PATTERN=$DD/patterns.cart
276 #-----------------------------------------------------------------------------
280 #=========================================
282 #=========================================
284 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
286 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
287 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
288 #reset_moment=1000 reset_vel=1000 MDPDB
289 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
290 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
291 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
292 #WVDWPP=0.11371 WHPB=1.00000 &
293 #CUTOFF=7.00000 WCORR4=0.00000
298 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
300 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
302 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
304 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
305 # -120.0000 -120.0000
311 #if(NOT UNRES_WITH_MPI)
313 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
315 #endif(NOT UNRES_WITH_MPI)