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")
54 if(UNRES_MD_FF STREQUAL "E0LL2Y")
56 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
57 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
60 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
61 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
62 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
64 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
65 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
66 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
69 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
74 #-----------------------------------------------------------------------------
75 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
76 #-----------------------------------------------------------------------------
77 DD=${CMAKE_SOURCE_DIR}/PARAM
78 export BONDPAR=$DD/bond_AM1_ext_dum.parm
79 export THETPAR=$DD/theta_abinitio_old_ext.parm
80 export THETPARPDB=$DD/thetaml_ext.5parm
81 export ROTPARPDB=$DD/scgauss_ext.parm
82 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
83 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
84 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
85 export ELEPAR=$DD/electr_631Gdp_ext.parm
86 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
87 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
88 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
89 export SCPPAR=$DD/scp_ext.parm
90 export PATTERN=$DD/patterns.cart
91 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
92 #-----------------------------------------------------------------------------
93 echo CTEST_FULL_OUTPUT
94 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
99 # File permissions workaround
101 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
102 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
103 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
106 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
110 #-----------------------------------------------------------------------------
111 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
112 #-----------------------------------------------------------------------------
113 DD=${CMAKE_SOURCE_DIR}/PARAM
114 export BONDPAR=$DD/bond_AM1_ext_dum.parm
115 export THETPAR=$DD/theta_abinitio_old_ext.parm
116 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
117 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
118 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
119 export ELEPAR=$DD/electr_631Gdp_ext.parm
120 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
121 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
122 export SCPPAR=$DD/scp_ext.parm
123 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
124 export THETPARPDB=$DD/thetaml_ext.5parm
125 export ROTPARPDB=$DD/scgauss_ext.parm
126 export PATTERN=$DD/patterns.cart
127 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
129 export SIDEP=$DD/contact_ext.3.parm
131 #-----------------------------------------------------------------------------
132 echo CTEST_FULL_OUTPUT
133 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
138 # File permissions workaround
140 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
141 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
142 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
145 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
153 export PRINTCOOR=PRINT_PDB
154 #-----------------------------------------------------------------------------
155 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
156 #-----------------------------------------------------------------------------
157 DD=${CMAKE_SOURCE_DIR}/PARAM
158 export BONDPAR=$DD/bond_AM1_ext_dum.parm
159 export THETPAR=$DD/theta_abinitio_old_ext.parm
160 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
161 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
162 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
163 export ELEPAR=$DD/electr_631Gdp_ext.parm
164 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
165 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
166 export SCPPAR=$DD/scp_ext.parm
167 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
168 export THETPARPDB=$DD/thetaml_ext.5parm
169 export ROTPARPDB=$DD/scgauss_ext.parm
170 export PATTERN=$DD/patterns.cart
171 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
173 export SIDEP=$DD/contact_ext.3.parm
175 #-----------------------------------------------------------------------------
176 echo CTEST_FULL_OUTPUT
177 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
178 ./cluster_wham_check.sh $1
182 # File permissions workaround
184 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
185 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
186 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
190 add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
191 add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
192 add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
193 add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
196 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
198 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
199 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
202 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
203 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
204 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
206 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
207 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
208 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
211 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
216 #-----------------------------------------------------------------------------
217 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
218 #-----------------------------------------------------------------------------
219 DD=${CMAKE_SOURCE_DIR}/PARAM
220 export BONDPAR=$DD/bond_AM1_ext_dum.parm
221 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
222 export THETPARPDB=$DD/thetaml_ext.5parm
223 export ROTPARPDB=$DD/scgauss_ext.parm
224 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
225 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
226 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
227 export ELEPAR=$DD/electr_631Gdp_ext.parm
228 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
229 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
230 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
231 export SCPPAR=$DD/scp_ext.parm
232 export PATTERN=$DD/patterns.cart
233 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
234 #-----------------------------------------------------------------------------
235 echo CTEST_FULL_OUTPUT
236 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
241 # File permissions workaround
243 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
244 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
245 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
248 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
252 #-----------------------------------------------------------------------------
253 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
254 #-----------------------------------------------------------------------------
255 DD=${CMAKE_SOURCE_DIR}/PARAM
256 export BONDPAR=$DD/bond_AM1_ext_dum.parm
257 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
258 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
259 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
260 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
261 export ELEPAR=$DD/electr_631Gdp_ext.parm
262 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
263 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
264 export SCPPAR=$DD/scp_ext.parm
265 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
266 export THETPARPDB=$DD/thetaml_ext.5parm
267 export ROTPARPDB=$DD/scgauss_ext.parm
268 export PATTERN=$DD/patterns.cart
269 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
271 export SIDEP=$DD/contact_ext.3.parm
273 #-----------------------------------------------------------------------------
274 echo CTEST_FULL_OUTPUT
275 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
280 # File permissions workaround
282 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
283 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
284 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
287 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
295 export PRINTCOOR=PRINT_PDB
296 #-----------------------------------------------------------------------------
297 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
298 #-----------------------------------------------------------------------------
299 DD=${CMAKE_SOURCE_DIR}/PARAM
300 export BONDPAR=$DD/bond_AM1_ext_dum.parm
301 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
302 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
303 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
304 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
305 export ELEPAR=$DD/electr_631Gdp_ext.parm
306 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
307 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
308 export SCPPAR=$DD/scp_ext.parm
309 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
310 export THETPARPDB=$DD/thetaml_ext.5parm
311 export ROTPARPDB=$DD/scgauss_ext.parm
312 export PATTERN=$DD/patterns.cart
313 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
315 export SIDEP=$DD/contact_ext.3.parm
317 #-----------------------------------------------------------------------------
318 echo CTEST_FULL_OUTPUT
319 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
320 ./cluster_wham_check.sh $1
324 # File permissions workaround
326 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
327 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
328 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
332 add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
333 add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
334 add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
335 add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
337 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
338 endif(UNRES_WITH_MPI)