FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+if(UNRES_DFA)
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+endif()
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology/
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
#=========================================
DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)
+if(UNRES_DFA)
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+endif()
# MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)
+if(UNRES_DFA)
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+endif()
+
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
if(UNRES_MD_FF STREQUAL "E0LL2Y")
add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
+ add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
+ if(UNRES_DFA)
+ add_test(NAME UNRES_CHECKGRAD_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
+ endif()
add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
add_test(NAME UNRES_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
+ add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
+ add_test(NAME UNRES_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
+ if(UNRES_DFA)
+ add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
+ add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+ endif()
add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )