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")
55 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
58 ${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991234
59 cat 2WFU_A.pdb > plik1ter.pdb
60 echo TER >> plik1ter.pdb
61 cat 2WFU_B.pdb >> plik1ter.pdb
63 pdb=`ls model??.pdb |wc -w`
64 sco=`ls template??.sco |wc -w`
66 if [ "$pdb" = "8" ] && [ "$sco" = "8" ]; then
67 echo "8 starting models generated"
73 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
74 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
75 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
79 if(UNRES_MD_FF STREQUAL "E0LL2Y")
81 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
82 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
85 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
86 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
87 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
89 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
90 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
91 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
94 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
99 #-----------------------------------------------------------------------------
100 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
101 #-----------------------------------------------------------------------------
102 DD=${CMAKE_SOURCE_DIR}/PARAM
103 export BONDPAR=$DD/bond_AM1_ext_dum.parm
104 export THETPAR=$DD/theta_abinitio_old_ext.parm
105 export THETPARPDB=$DD/thetaml_ext.5parm
106 export ROTPARPDB=$DD/scgauss_ext.parm
107 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
108 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
109 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
110 export ELEPAR=$DD/electr_631Gdp_ext.parm
111 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
112 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
113 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
114 export SCPPAR=$DD/scp_ext.parm
115 export PATTERN=$DD/patterns.cart
116 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
117 #-----------------------------------------------------------------------------
118 echo CTEST_FULL_OUTPUT
119 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
124 # File permissions workaround
126 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
127 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
128 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
131 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
135 #-----------------------------------------------------------------------------
136 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
137 #-----------------------------------------------------------------------------
138 DD=${CMAKE_SOURCE_DIR}/PARAM
139 export BONDPAR=$DD/bond_AM1_ext_dum.parm
140 export THETPAR=$DD/theta_abinitio_old_ext.parm
141 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
142 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
143 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
144 export ELEPAR=$DD/electr_631Gdp_ext.parm
145 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
146 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
147 export SCPPAR=$DD/scp_ext.parm
148 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
149 export THETPARPDB=$DD/thetaml_ext.5parm
150 export ROTPARPDB=$DD/scgauss_ext.parm
151 export PATTERN=$DD/patterns.cart
152 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
154 export SIDEP=$DD/contact_ext.3.parm
156 #-----------------------------------------------------------------------------
157 echo CTEST_FULL_OUTPUT
158 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
163 # File permissions workaround
165 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
166 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
167 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
170 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
178 export PRINTCOOR=PRINT_PDB
179 #-----------------------------------------------------------------------------
180 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
181 #-----------------------------------------------------------------------------
182 DD=${CMAKE_SOURCE_DIR}/PARAM
183 export BONDPAR=$DD/bond_AM1_ext_dum.parm
184 export THETPAR=$DD/theta_abinitio_old_ext.parm
185 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
186 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
187 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
188 export ELEPAR=$DD/electr_631Gdp_ext.parm
189 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
190 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
191 export SCPPAR=$DD/scp_ext.parm
192 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
193 export THETPARPDB=$DD/thetaml_ext.5parm
194 export ROTPARPDB=$DD/scgauss_ext.parm
195 export PATTERN=$DD/patterns.cart
196 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
198 export SIDEP=$DD/contact_ext.3.parm
200 #-----------------------------------------------------------------------------
201 echo CTEST_FULL_OUTPUT
202 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
203 ./cluster_wham_check.sh $1
207 # File permissions workaround
209 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
210 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
211 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
215 add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
216 add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
217 add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
218 add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
221 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
223 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
224 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
227 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
228 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
229 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
231 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
232 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
233 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
236 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
241 #-----------------------------------------------------------------------------
242 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
243 #-----------------------------------------------------------------------------
244 DD=${CMAKE_SOURCE_DIR}/PARAM
245 export BONDPAR=$DD/bond_AM1_ext_dum.parm
246 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
247 export THETPARPDB=$DD/thetaml_ext.5parm
248 export ROTPARPDB=$DD/scgauss_ext.parm
249 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
250 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
251 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
252 export ELEPAR=$DD/electr_631Gdp_ext.parm
253 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
254 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
255 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
256 export SCPPAR=$DD/scp_ext.parm
257 export PATTERN=$DD/patterns.cart
258 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
259 #-----------------------------------------------------------------------------
260 echo CTEST_FULL_OUTPUT
261 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
266 # File permissions workaround
268 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
269 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
270 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
273 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
277 #-----------------------------------------------------------------------------
278 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
279 #-----------------------------------------------------------------------------
280 DD=${CMAKE_SOURCE_DIR}/PARAM
281 export BONDPAR=$DD/bond_AM1_ext_dum.parm
282 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
283 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
284 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
285 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
286 export ELEPAR=$DD/electr_631Gdp_ext.parm
287 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
288 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
289 export SCPPAR=$DD/scp_ext.parm
290 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
291 export THETPARPDB=$DD/thetaml_ext.5parm
292 export ROTPARPDB=$DD/scgauss_ext.parm
293 export PATTERN=$DD/patterns.cart
294 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
296 export SIDEP=$DD/contact_ext.3.parm
298 #-----------------------------------------------------------------------------
299 echo CTEST_FULL_OUTPUT
300 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
305 # File permissions workaround
307 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
308 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
309 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
312 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
320 export PRINTCOOR=PRINT_PDB
321 #-----------------------------------------------------------------------------
322 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
323 #-----------------------------------------------------------------------------
324 DD=${CMAKE_SOURCE_DIR}/PARAM
325 export BONDPAR=$DD/bond_AM1_ext_dum.parm
326 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
327 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
328 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
329 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
330 export ELEPAR=$DD/electr_631Gdp_ext.parm
331 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
332 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
333 export SCPPAR=$DD/scp_ext.parm
334 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
335 export THETPARPDB=$DD/thetaml_ext.5parm
336 export ROTPARPDB=$DD/scgauss_ext.parm
337 export PATTERN=$DD/patterns.cart
338 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
340 export SIDEP=$DD/contact_ext.3.parm
342 #-----------------------------------------------------------------------------
343 echo CTEST_FULL_OUTPUT
344 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
345 ./cluster_wham_check.sh $1
349 # File permissions workaround
351 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
352 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
353 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
357 add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
358 add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
359 add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
360 add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
362 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
363 endif(UNRES_WITH_MPI)