3 enable_language (Fortran)
10 if (Fortran_COMPILER_NAME STREQUAL "gfortran")
11 set(CPPFLAGS "${CPPFLAGS} -DGFORTRAN")
12 endif (Fortran_COMPILER_NAME STREQUAL "gfortran")
15 #=========================================
17 #=========================================
18 add_executable(UNRES_DOCK_BIN ${UNRES_DOCK} )
19 set_target_properties(UNRES_DOCK_BIN PROPERTIES OUTPUT_NAME generator )
20 set_property(TARGET UNRES_DOCK_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
23 #=========================================
25 #=========================================
26 install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
30 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
31 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
32 MESSAGE (STATUS "LAM MPI library detected")
33 set (boot_lam "-boot")
43 set (mpiexec "mpirun")
46 set (mpiexec "mpiexec")
64 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
65 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
66 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
69 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
72 ${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991231
73 cat 2WFU_A.pdb > plik1ter.pdb
74 echo TER >> plik1ter.pdb
75 cat 2WFU_B.pdb >> plik1ter.pdb
77 pdb=`ls model??.pdb |wc -w`
78 sco=`ls template??.sco |wc -w`
80 if [ $pdb = 8 ] && [ $sco = 8 ]; then
81 echo '8 starting models generated'
87 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
88 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
89 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
93 if(UNRES_MD_FF STREQUAL "E0LL2Y")
95 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
96 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
99 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
104 #-----------------------------------------------------------------------------
105 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
106 #-----------------------------------------------------------------------------
107 DD=${CMAKE_SOURCE_DIR}/PARAM
108 export BONDPAR=$DD/bond_AM1_ext_dum.parm
109 export THETPAR=$DD/theta_abinitio_old_ext.parm
110 export THETPARPDB=$DD/thetaml_ext.5parm
111 export ROTPARPDB=$DD/scgauss_ext.parm
112 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
113 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
114 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
115 export ELEPAR=$DD/electr_631Gdp_ext.parm
116 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
117 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
118 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
119 export SCPPAR=$DD/scp_ext.parm
120 export PATTERN=$DD/patterns.cart
121 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
122 #-----------------------------------------------------------------------------
123 echo CTEST_FULL_OUTPUT
124 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
129 # File permissions workaround
131 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
132 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
133 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
136 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
140 #-----------------------------------------------------------------------------
141 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
142 #-----------------------------------------------------------------------------
143 DD=${CMAKE_SOURCE_DIR}/PARAM
144 export BONDPAR=$DD/bond_AM1_ext_dum.parm
145 export THETPAR=$DD/theta_abinitio_old_ext.parm
146 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
147 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
148 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
149 export ELEPAR=$DD/electr_631Gdp_ext.parm
150 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
151 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
152 export SCPPAR=$DD/scp_ext.parm
153 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
154 export THETPARPDB=$DD/thetaml_ext.5parm
155 export ROTPARPDB=$DD/scgauss_ext.parm
156 export PATTERN=$DD/patterns.cart
157 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
159 export SIDEP=$DD/contact_ext.3.parm
161 #-----------------------------------------------------------------------------
162 echo CTEST_FULL_OUTPUT
163 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
168 # File permissions workaround
170 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
171 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
172 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
175 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
183 export PRINTCOOR=PRINT_PDB
184 #-----------------------------------------------------------------------------
185 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
186 #-----------------------------------------------------------------------------
187 DD=${CMAKE_SOURCE_DIR}/PARAM
188 export BONDPAR=$DD/bond_AM1_ext_dum.parm
189 export THETPAR=$DD/theta_abinitio_old_ext.parm
190 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
191 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
192 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
193 export ELEPAR=$DD/electr_631Gdp_ext.parm
194 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
195 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
196 export SCPPAR=$DD/scp_ext.parm
197 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
198 export THETPARPDB=$DD/thetaml_ext.5parm
199 export ROTPARPDB=$DD/scgauss_ext.parm
200 export PATTERN=$DD/patterns.cart
201 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
203 export SIDEP=$DD/contact_ext.3.parm
205 #-----------------------------------------------------------------------------
206 echo CTEST_FULL_OUTPUT
207 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
208 ./cluster_wham_check.sh $1
212 # File permissions workaround
214 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
215 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
216 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
220 add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
221 add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 2 16 )
222 add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
223 add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
226 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
228 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
229 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
231 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
236 #-----------------------------------------------------------------------------
237 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
238 #-----------------------------------------------------------------------------
239 DD=${CMAKE_SOURCE_DIR}/PARAM
240 export BONDPAR=$DD/bond_AM1_ext_dum.parm
241 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
242 export THETPARPDB=$DD/thetaml_ext.5parm
243 export ROTPARPDB=$DD/scgauss_ext.parm
244 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
245 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
246 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
247 export ELEPAR=$DD/electr_631Gdp_ext.parm
248 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
249 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
250 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
251 export SCPPAR=$DD/scp_ext.parm
252 export PATTERN=$DD/patterns.cart
253 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
254 #-----------------------------------------------------------------------------
255 echo CTEST_FULL_OUTPUT
256 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
261 # File permissions workaround
263 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
264 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
265 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
268 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
272 #-----------------------------------------------------------------------------
273 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
274 #-----------------------------------------------------------------------------
275 DD=${CMAKE_SOURCE_DIR}/PARAM
276 export BONDPAR=$DD/bond_AM1_ext_dum.parm
277 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
278 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
279 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
280 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
281 export ELEPAR=$DD/electr_631Gdp_ext.parm
282 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
283 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
284 export SCPPAR=$DD/scp_ext.parm
285 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
286 export THETPARPDB=$DD/thetaml_ext.5parm
287 export ROTPARPDB=$DD/scgauss_ext.parm
288 export PATTERN=$DD/patterns.cart
289 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
291 export SIDEP=$DD/contact_ext.3.parm
293 #-----------------------------------------------------------------------------
294 echo CTEST_FULL_OUTPUT
295 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
300 # File permissions workaround
302 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
303 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
304 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
307 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
315 export PRINTCOOR=PRINT_PDB
316 #-----------------------------------------------------------------------------
317 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
318 #-----------------------------------------------------------------------------
319 DD=${CMAKE_SOURCE_DIR}/PARAM
320 export BONDPAR=$DD/bond_AM1_ext_dum.parm
321 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
322 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
323 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
324 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
325 export ELEPAR=$DD/electr_631Gdp_ext.parm
326 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
327 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
328 export SCPPAR=$DD/scp_ext.parm
329 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
330 export THETPARPDB=$DD/thetaml_ext.5parm
331 export ROTPARPDB=$DD/scgauss_ext.parm
332 export PATTERN=$DD/patterns.cart
333 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
335 export SIDEP=$DD/contact_ext.3.parm
337 #-----------------------------------------------------------------------------
338 echo CTEST_FULL_OUTPUT
339 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
340 ./cluster_wham_check.sh $1
344 # File permissions workaround
346 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
347 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
348 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
352 add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
353 add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 2 16 )
354 add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
355 add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
357 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
358 endif(UNRES_WITH_MPI)