2 # CMake project file for WHAM multichain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
66 set(UNRES_WHAM_M_PP_SRC
95 #================================================
96 # Set comipiler flags for different sourcefiles
97 #================================================
98 if (Fortran_COMPILER_NAME STREQUAL "ifort")
99 set(FFLAGS0 "-g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" )
100 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
101 set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" )
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_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
114 #=========================================
115 # Settings for GAB force field
116 #=========================================
117 if(UNRES_MD_FF STREQUAL "GAB" )
118 # set preprocesor flags
119 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
121 #=========================================
122 # Settings for E0LL2Y force field
123 #=========================================
124 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
125 # set preprocesor flags
126 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
127 endif(UNRES_MD_FF STREQUAL "GAB")
129 #=========================================
131 #=========================================
132 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
134 #=========================================
135 # System specific flags
136 #=========================================
137 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
138 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
139 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
141 #=========================================
142 # Compiler specific flags
143 #=========================================
145 if (Fortran_COMPILER_NAME STREQUAL "ifort")
146 # Add ifort preprocessor flags
147 set(CPPFLAGS "${CPPFLAGS} -DPGI")
148 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
149 # Add new gfortran flags
150 set(CPPFLAGS "${CPPFLAGS} -DG77")
151 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
152 # Add old gfortran flags
153 set(CPPFLAGS "${CPPFLAGS} -DG77")
154 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
156 #=========================================
157 # Add MPI preprocessor flags
158 #=========================================
159 set(CPPFLAGS "${CPPFLAGS} -DMPI")
161 #=========================================
162 # Add 64-bit specific preprocessor flags
163 #=========================================
164 if (architektura STREQUAL "64")
165 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
166 endif (architektura STREQUAL "64")
168 #=========================================
169 # Apply preprocesor flags to *.F files
170 #=========================================
171 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
174 #========================================
175 # Setting binary name
176 #========================================
177 set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
179 #=========================================
180 # cinfo.f workaround for CMake
181 #=========================================
182 # get the current date
186 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
188 "C CMake generated file
190 include 'COMMON.IOUNITS'
191 write(iout,*)'++++ Compile info ++++'
192 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
195 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
196 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
197 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
198 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
199 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
200 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
201 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
204 " write(iout,*)'++++ End of compile info ++++'
209 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
211 #=========================================
212 # Set full unres CSA sources
213 #=========================================
214 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
216 #=========================================
218 #=========================================
219 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
220 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
222 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
223 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
225 #=========================================
227 #=========================================
228 # link MPI library (libmpich.a)
229 target_link_libraries( UNRES_WHAM_M_BIN ${MPIF_LIBRARIES} )
231 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
233 #=========================================
235 #=========================================
237 #-- Copy all the data files from the test directory into the source directory
238 #SET(UNRES_TEST_FILES
242 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
243 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
244 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
245 # ADD_CUSTOM_COMMAND (
246 # TARGET ${UNRES_BIN}
248 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
250 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
252 #=========================================
253 # Generate data test files
254 #=========================================
256 #=========================================
258 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
262 #-----------------------------------------------------------------------------
263 #UNRES_BIN=./${UNRES_BIN}
264 #-----------------------------------------------------------------------------
265 #DD=${CMAKE_SOURCE_DIR}/PARAM
266 #export BONDPAR=$DD/bond.parm
267 #export THETPAR=$DD/thetaml.5parm
268 #export ROTPAR=$DD/scgauss.parm
269 #export TORPAR=$DD/torsion_631Gdp.parm
270 #export TORDPAR=$DD/torsion_double_631Gdp.parm
271 #export ELEPAR=$DD/electr_631Gdp.parm
272 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
273 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
274 #export SCPPAR=$DD/scp.parm
275 #export SCCORPAR=$DD/rotcorr_AM1.parm
276 #export PATTERN=$DD/patterns.cart
277 #-----------------------------------------------------------------------------
281 #=========================================
283 #=========================================
285 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
287 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
288 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
289 #reset_moment=1000 reset_vel=1000 MDPDB
290 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
291 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
292 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
293 #WVDWPP=0.11371 WHPB=1.00000 &
294 #CUTOFF=7.00000 WCORR4=0.00000
299 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
301 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
303 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
305 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
306 # -120.0000 -120.0000
312 #if(NOT UNRES_WITH_MPI)
314 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
316 #endif(NOT UNRES_WITH_MPI)