2 # CMake project file for WHAM single chain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
90 #================================================
91 # Set comipiler flags for different sourcefiles
92 #================================================
93 if (Fortran_COMPILER_NAME STREQUAL "ifort")
94 set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
95 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
96 set(FFLAGS0 "-c -I. " )
97 set(FFLAGS1 "-c -g -I. " )
98 set(FFLAGS2 "-c -I. ")
99 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
100 set(FFLAGS3 "-c -I. " )
101 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
104 #=========================================
105 # Add MPI compiler flags
106 #=========================================
108 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
109 endif(UNRES_WITH_MPI)
111 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
113 #=========================================
114 # WHAM preprocesor flags
115 #=========================================
117 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
119 #=========================================
120 # System specific flags
121 #=========================================
122 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
123 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
124 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
126 #=========================================
127 # Compiler specific flags
128 #=========================================
130 if (Fortran_COMPILER_NAME STREQUAL "ifort")
131 # Add ifort preprocessor flags
132 set(CPPFLAGS "${CPPFLAGS} -DPGI")
133 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
134 # Add new gfortran flags
135 set(CPPFLAGS "${CPPFLAGS} -DG77")
136 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
137 # Add old gfortran flags
138 set(CPPFLAGS "${CPPFLAGS} -DG77")
139 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
141 #=========================================
142 # Add MPI preprocessor flags
143 #=========================================
144 set(CPPFLAGS "${CPPFLAGS} -DMPI")
146 #=========================================
147 # Add 64-bit specific preprocessor flags
148 #=========================================
149 if (architektura STREQUAL "64")
150 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
151 endif (architektura STREQUAL "64")
153 #=========================================
154 # Apply preprocesor flags to *.F files
155 #=========================================
156 set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
159 #========================================
160 # Setting binary name
161 #========================================
162 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
164 #=========================================
165 # cinfo.f stupid workaround for cmake
167 #=========================================
168 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
169 add_executable(compinfo-wham compinfo.c)
170 set_target_properties(compinfo-wham PROPERTIES OUTPUT_NAME compinfo)
172 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
173 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
174 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
175 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
176 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
177 DEPENDS compinfo-wham )
178 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
180 #=========================================
181 # Set full unres CSA sources
182 #=========================================
183 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c)
185 #=========================================
187 #=========================================
188 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
189 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
191 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
192 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
194 #=========================================
196 #=========================================
197 # link MPI library (libmpich.a)
198 target_link_libraries( UNRES_WHAM_BIN ${MPIF_LIBRARIES} )
200 target_link_libraries( UNRES_WHAM_BIN xdrf )
202 #=========================================
204 #=========================================
206 #-- Copy all the data files from the test directory into the source directory
207 #SET(UNRES_TEST_FILES
211 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
212 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
213 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
214 # ADD_CUSTOM_COMMAND (
215 # TARGET ${UNRES_BIN}
217 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
219 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
221 #=========================================
222 # Generate data test files
223 #=========================================
225 #=========================================
227 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
231 #-----------------------------------------------------------------------------
232 #UNRES_BIN=./${UNRES_BIN}
233 #-----------------------------------------------------------------------------
234 #DD=${CMAKE_SOURCE_DIR}/PARAM
235 #export BONDPAR=$DD/bond.parm
236 #export THETPAR=$DD/thetaml.5parm
237 #export ROTPAR=$DD/scgauss.parm
238 #export TORPAR=$DD/torsion_631Gdp.parm
239 #export TORDPAR=$DD/torsion_double_631Gdp.parm
240 #export ELEPAR=$DD/electr_631Gdp.parm
241 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
242 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
243 #export SCPPAR=$DD/scp.parm
244 #export SCCORPAR=$DD/rotcorr_AM1.parm
245 #export PATTERN=$DD/patterns.cart
246 #-----------------------------------------------------------------------------
250 #=========================================
252 #=========================================
254 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
256 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
257 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
258 #reset_moment=1000 reset_vel=1000 MDPDB
259 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
260 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
261 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
262 #WVDWPP=0.11371 WHPB=1.00000 &
263 #CUTOFF=7.00000 WCORR4=0.00000
268 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
270 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
272 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
274 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
275 # -120.0000 -120.0000
281 #if(NOT UNRES_WITH_MPI)
283 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
285 #endif(NOT UNRES_WITH_MPI)