2 # CMake project file for UNRES with Minimazation
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
10 # sources used with FFLAGS0
45 # sources used with FFLAGS1
50 # sources used with FFLAGS2
55 # sources used with FFLAGS3
57 energy_p_new_barrier.F
61 # sources used with preprocesor flags (should also be listed above with FFLAGSX)
74 energy_p_new_barrier.F
119 #================================================
120 # Set comipiler flags for different sourcefiles
121 #================================================
122 if (Fortran_COMPILER_NAME STREQUAL "ifort")
123 find_package (Threads)
124 set(FFLAGS0 "-g -ip -w" )
125 set(FFLAGS1 "-w -g -d2 -CA -CB" )
126 set(FFLAGS2 "-w -g -00 ")
127 set(FFLAGS3 "-g -w -ipo " )
128 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
129 set(FFLAGS0 "-std=legacy -O " )
130 set(FFLAGS1 "-std=legacy -g -C" )
131 set(FFLAGS2 "-std=legacy -g -O0 ")
132 set(FFLAGS3 "-std=legacy -O3" )
133 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
136 set_property(SOURCE ${UNRES_MIN_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
137 set_property(SOURCE ${UNRES_MIN_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
138 set_property(SOURCE ${UNRES_MIN_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
139 set_property(SOURCE ${UNRES_MIM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
141 #=========================================
142 # Settings for GAB force field
143 #=========================================
144 if(UNRES_MD_FF STREQUAL "GAB" )
145 # set preprocesor flags
146 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
148 #=========================================
149 # Settings for E0LL2Y force field
150 #=========================================
151 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
152 # set preprocesor flags
153 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
154 elseif(UNRES_MD_FF STREQUAL "4P")
155 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
156 endif(UNRES_MD_FF STREQUAL "GAB")
158 #=========================================
159 # System specific flags
160 #=========================================
161 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
162 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
163 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
166 if (Fortran_COMPILER_NAME STREQUAL "ifort")
167 # Add ifort preprocessor flags
168 set(CPPFLAGS "${CPPFLAGS} -DPGI")
169 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
171 set(CPPFLAGS "${CPPFLAGS} -DG77")
172 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
174 set(CPPFLAGS "${CPPFLAGS} -DG77")
175 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
178 # add 64-bit specific preprocessor flags
179 if (architektura STREQUAL "64")
180 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
181 endif (architektura STREQUAL "64")
183 # Apply preprocesor flags to *.F files
184 set_property(SOURCE ${UNRES_MIN_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
188 #========================================
189 # Setting binary name
190 #========================================
191 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MIN_single_${UNRES_MD_FF}.exe")
193 #========================================
194 # cinfo.f workaround for Cmake
195 #========================================
196 # get the current date
200 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
202 "C CMake generated file
204 include 'COMMON.IOUNITS'
205 write(iout,*)'++++ Compile info ++++'
206 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
209 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
210 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
211 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
212 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
213 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
214 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
217 " write(iout,*)'Version MINI energy and minimalization only'
218 write(iout,*)'++++ End of compile info ++++'
223 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
225 #=========================================
226 # Set full unres MIN sources
227 #=========================================
228 set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC1} ${UNRES_MIN_SRC2} ${UNRES_MIN_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
230 #=========================================
232 #=========================================
233 add_executable(UNRES_MIN_BIN ${UNRES_MIN_SRCS} )
234 set_target_properties(UNRES_MIN_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
236 if (Fortran_COMPILER_NAME STREQUAL "ifort")
237 target_link_libraries (UNRES_MIN_BIN ${CMAKE_THREAD_LIBS_INIT})
238 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
239 set_property(TARGET UNRES_MIN_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
242 #=========================================
244 #=========================================
245 install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MINIM)
247 #=========================================
249 #=========================================
251 #=========================================
252 # Generate data test files
253 #=========================================
255 #=========================================
257 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
261 #-----------------------------------------------------------------------------
262 UNRES_BIN=${CMAKE_BINARY_DIR}/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/sccor_pdb_shelly.dat
275 export PATTERN=$DD/patterns.cart
276 #-----------------------------------------------------------------------------
281 # File permissions workaround
283 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
284 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
285 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
290 #=========================================
292 #=========================================
294 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
296 SEED=-1111333 MD ONE_LETTER rescale_mode=2
297 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
298 reset_moment=1000 reset_vel=1000
299 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
300 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
301 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
302 WVDWPP=0.11371 WHPB=1.00000 &
303 CUTOFF=7.00000 WCORR4=0.00000
308 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
310 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
312 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
314 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
318 if(UNRES_MD_FF STREQUAL "E0LL2Y")
320 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
321 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
323 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
324 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
326 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
327 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
329 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
330 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
332 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
333 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
335 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
336 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
338 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
339 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
340 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
344 #=========================================
345 # test_prota_E0LL2Y.sh
346 #=========================================
348 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
353 #-----------------------------------------------------------------------------
354 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
355 #-----------------------------------------------------------------------------
356 DD=${CMAKE_SOURCE_DIR}/PARAM
357 export BONDPAR=$DD/bond_AM1.parm
358 export THETPAR=$DD/theta_abinitio.parm
359 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
360 export TORPAR=$DD/torsion_631Gdp.parm
361 export TORDPAR=$DD/torsion_double_631Gdp.parm
362 export ELEPAR=$DD/electr_631Gdp.parm
363 export SIDEPAR=$DD/scinter_$POT.parm
364 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
365 export SCPPAR=$DD/scp.parm
366 export SCCORPAR=$DD/sccor_am1_pawel.dat
367 export THETPARPDB=$DD/thetaml.5parm
368 export ROTPARPDB=$DD/scgauss.parm
369 export PATTERN=$DD/patterns.cart
370 #-----------------------------------------------------------------------------
371 echo CTEST_FULL_OUTPUT
373 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
377 # File permissions workaround
379 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
380 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
381 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
384 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
390 if(UNRES_MD_FF STREQUAL "GAB")
391 # add_test(NAME UNRES-MIN_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
392 endif(UNRES_MD_FF STREQUAL "GAB")
394 if(UNRES_MD_FF STREQUAL "E0LL2Y")
395 # add_test(NAME UNRES-MIN_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
396 # add_test(NAME UNRES-MIN_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
397 # add_test(NAME UNRES-MIN_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
398 endif(UNRES_MD_FF STREQUAL "E0LL2Y")