io_base.f90
energy.f90
check_bond.f90
- control.f90
+ control.F90
MPI.f90
regularize.f90
- compare.f90
+ compare.F90
map.f90
muca_md.f90
MCM_MD.f90
#=========================================
# Build the binary
#=========================================
-add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
-set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
-set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
+add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
+set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
#=========================================
# link MPI library (libmpich.a)
if(UNRES_WITH_MPI)
- target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
+ target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( UNRES_BIN-MD xdrf )
+target_link_libraries( UNRES_BIN xdrf )
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
#=========================================
# TESTS
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
#=========================================
UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond_AM1.parm
-export THETPAR=$DD/theta_abinitio.parm
-export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
-export TORPAR=$DD/torsion_631Gdp.parm
-export TORDPAR=$DD/torsion_double_631Gdp.parm
-export ELEPAR=$DD/electr_631Gdp.parm
-export SIDEPAR=$DD/scinter_$POT.parm
-export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
-export SCPPAR=$DD/scp.parm
-export SCCORPAR=$DD/sccor_am1_pawel.dat
-export THETPARPDB=$DD/thetaml.5parm
-export ROTPARPDB=$DD/scgauss.parm
+export BONDPAR=$DD/bond_AM1_ext.parm
+export THETPAR=$DD/theta_abinitio_old_ext.parm
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_631Gdp_old_ext.parm
+export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
+export ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD/scinter_GB_ext.parm
+export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export SCPPAR=$DD/scp_ext.parm
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond_AM1.parm
-export THETPAR=$DD/theta_abinitio.parm
-export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
-export TORPAR=$DD/torsion_631Gdp.parm
-export TORDPAR=$DD/torsion_double_631Gdp.parm
-export ELEPAR=$DD/electr_631Gdp.parm
-export SIDEPAR=$DD/scinter_$POT.parm
-export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
-export SCPPAR=$DD/scp.parm
-export SCCORPAR=$DD/sccor_am1_pawel.dat
-export THETPARPDB=$DD/thetaml.5parm
-export ROTPARPDB=$DD/scgauss.parm
+export BONDPAR=$DD/bond_AM1_ext.parm
+export THETPAR=$DD/theta_abinitio_old_ext.parm
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_631Gdp_old_ext.parm
+export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
+export ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD/scinter_GB_ext.parm
+export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export SCPPAR=$DD/scp_ext.parm
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
if(UNRES_MD_FF STREQUAL "E0LL2Y")
add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
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 sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 1 1 )
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 )