diff --git a/openfecli/commands/gather.py b/openfecli/commands/gather.py index 06a3422f0..48ccba992 100644 --- a/openfecli/commands/gather.py +++ b/openfecli/commands/gather.py @@ -205,7 +205,7 @@ def _write_raw(legs, writer, allow_partial=True): writer.writerow([simtype, *ligpair, m, u]) -def _write_dg_raw(legs, writer, allow_partial): +def _write_dg_raw(legs, writer, allow_partial): # pragma: no-cover writer.writerow(["leg", "ligand_i", "ligand_j", "DG(i->j) (kcal/mol)", "uncertainty (kcal/mol)"]) for ligpair, vals in sorted(legs.items()): @@ -279,7 +279,7 @@ def _write_dg_mle(legs, writer, allow_partial): required=True) @click.option( '--report', - type=HyphenAwareChoice(['dg', 'ddg', 'dg-raw', 'raw'], + type=HyphenAwareChoice(['dg', 'ddg', 'raw'], case_sensitive=False), default="dg", show_default=True, help=( @@ -314,8 +314,6 @@ def gather(rootdir, output, report, allow_partial): from DDG replica averages and standard deviations. * 'ddg' reports pairs of ligand_i and ligand_j, the calculated relative free energy DDG(i->j) = DG(j) - DG(i) and its uncertainty. - * 'dg-raw' reports the raw results, giving the leg (vacuum, solvent, or - complex), ligand_i, ligand_j, the raw DG(i->j) associated with it. * 'raw' reports the raw results, which each repeat simulation given separately (i.e. no combining of redundant simulations is performed) @@ -369,7 +367,7 @@ def gather(rootdir, output, report, allow_partial): writing_func = { 'dg': _write_dg_mle, 'ddg': _write_ddg, - 'dg-raw': _write_dg_raw, + # 'dg-raw': _write_dg_raw, 'raw': _write_raw, }[report.lower()] writing_func(legs, writer, allow_partial) diff --git a/openfecli/tests/commands/test_gather.py b/openfecli/tests/commands/test_gather.py index 832569a09..7ff216e45 100644 --- a/openfecli/tests/commands/test_gather.py +++ b/openfecli/tests/commands/test_gather.py @@ -145,7 +145,7 @@ def results_dir(tmpdir): """ -@pytest.mark.parametrize('report', ["", "dg", "ddg", "dg-raw"]) +@pytest.mark.parametrize('report', ["", "dg", "ddg"]) def test_gather(results_dir, report): expected = { "": _EXPECTED_DG,