TIES_MD.tests package

Submodules

TIES_MD.tests.test_TI module

class TIES_MD.tests.test_TI.Test_TI(methodName='runTest')

Bases: TestCase

test_bootstrapping()
test_intergration()
TIES_MD.tests.test_TI.get_data(f, step)

TIES_MD.tests.test_TIES module

class TIES_MD.tests.test_TIES.Test_TIES(methodName='runTest')

Bases: TestCase

test_analysis_cfg()
test_api()
test_build_dirs()
test_hpc_sub()
test_initialization()
test_namd_conf()
test_update_cfg()

TIES_MD.tests.test_alch module

class TIES_MD.tests.test_alch.Test_Alch(methodName='runTest')

Bases: TestCase

test_alch_system()
test_get_alch_atoms()
test_get_constraints()
test_grads()
test_read_pdb()
test_run_sim()
TIES_MD.tests.test_alch.null_cross_region_interactions(system, appearing, disappearing)
TIES_MD.tests.test_alch.reduce_to_nonbonded(system)
TIES_MD.tests.test_alch.turn_off_interactions(state, system, appearing, disappearing)

TIES_MD.tests.test_cli module

class TIES_MD.tests.test_cli.Test_CLI(methodName='runTest')

Bases: TestCase

test_read_cfg()

TIES_MD.tests.test_fep module

class TIES_MD.tests.test_fep.Test_MBAR(methodName='runTest')

Bases: TestCase

test_mbar()

TIES_MD.tests.test_lambdas module

class TIES_MD.tests.test_lambdas.Test_Lambdas(methodName='runTest')

Bases: TestCase

test_lambda()

TIES_MD.tests.test_namd module

class TIES_MD.tests.test_namd.Test_NAMD(methodName='runTest')

Bases: TestCase

test_alch_read()
test_collating()

TIES_MD.tests.test_openmm module

class TIES_MD.tests.test_openmm.Test_OpenMM(methodName='runTest')

Bases: TestCase

test_collating()

Module contents