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${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
95 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
96 set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
97 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
100 #=========================================
101 # Add MPI compiler flags
102 #=========================================
104 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
105 endif(UNRES_WITH_MPI)
107 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
109 #=========================================
110 # WHAM preprocesor flags
111 #=========================================
113 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
115 #=========================================
116 # System specific flags
117 #=========================================
118 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
119 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
120 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
122 #=========================================
123 # Compiler specific flags
124 #=========================================
126 if (Fortran_COMPILER_NAME STREQUAL "ifort")
127 # Add ifort preprocessor flags
128 set(CPPFLAGS "${CPPFLAGS} -DPGI")
129 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
130 # Add new gfortran flags
131 set(CPPFLAGS "${CPPFLAGS} -DG77")
132 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
133 # Add old gfortran flags
134 set(CPPFLAGS "${CPPFLAGS} -DG77")
135 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
137 #=========================================
138 # Add MPI preprocessor flags
139 #=========================================
140 set(CPPFLAGS "${CPPFLAGS} -DMPI")
142 #=========================================
143 # Add 64-bit specific preprocessor flags
144 #=========================================
145 if (architektura STREQUAL "64")
146 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
147 endif (architektura STREQUAL "64")
149 #=========================================
150 # Apply preprocesor flags to *.F files
151 #=========================================
152 set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
155 #========================================
156 # Setting binary name
157 #========================================
158 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
160 #=========================================
161 # cinfo.f stupid workaround for cmake
163 #=========================================
164 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
165 add_executable(compinfo-wham compinfo.c)
166 set_target_properties(compinfo-wham PROPERTIES OUTPUT_NAME compinfo)
168 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
169 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
170 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
171 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
172 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
173 DEPENDS compinfo-wham )
174 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
176 #=========================================
177 # Set full unres CSA sources
178 #=========================================
179 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c)
181 #=========================================
183 #=========================================
184 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
185 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
187 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
188 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
190 #=========================================
192 #=========================================
193 # link MPI library (libmpich.a)
194 target_link_libraries( UNRES_WHAM_BIN ${MPIF_LIBRARIES} )
196 target_link_libraries( UNRES_WHAM_BIN xdrf )
198 #=========================================
200 #=========================================
202 #-- Copy all the data files from the test directory into the source directory
203 #SET(UNRES_TEST_FILES
207 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
208 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
209 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
210 # ADD_CUSTOM_COMMAND (
211 # TARGET ${UNRES_BIN}
213 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
215 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
217 #=========================================
218 # Generate data test files
219 #=========================================
221 #=========================================
223 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
227 #-----------------------------------------------------------------------------
228 #UNRES_BIN=./${UNRES_BIN}
229 #-----------------------------------------------------------------------------
230 #DD=${CMAKE_SOURCE_DIR}/PARAM
231 #export BONDPAR=$DD/bond.parm
232 #export THETPAR=$DD/thetaml.5parm
233 #export ROTPAR=$DD/scgauss.parm
234 #export TORPAR=$DD/torsion_631Gdp.parm
235 #export TORDPAR=$DD/torsion_double_631Gdp.parm
236 #export ELEPAR=$DD/electr_631Gdp.parm
237 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
238 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
239 #export SCPPAR=$DD/scp.parm
240 #export SCCORPAR=$DD/rotcorr_AM1.parm
241 #export PATTERN=$DD/patterns.cart
242 #-----------------------------------------------------------------------------
246 #=========================================
248 #=========================================
250 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
252 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
253 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
254 #reset_moment=1000 reset_vel=1000 MDPDB
255 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
256 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
257 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
258 #WVDWPP=0.11371 WHPB=1.00000 &
259 #CUTOFF=7.00000 WCORR4=0.00000
264 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
266 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
268 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
270 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
271 # -120.0000 -120.0000
277 #if(NOT UNRES_WITH_MPI)
279 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
281 #endif(NOT UNRES_WITH_MPI)