diff --git a/src/somd2/_utils/_somd1.py b/src/somd2/_utils/_somd1.py index a4fa418..44ae8d5 100644 --- a/src/somd2/_utils/_somd1.py +++ b/src/somd2/_utils/_somd1.py @@ -84,7 +84,7 @@ def apply_pert(system, pert_file): return system -def make_compatible(system, fix_perturbable_zero_sigams=False): +def make_compatible(system, fix_perturbable_zero_sigmas=False): """ Makes a perturbation SOMD1 compatible. @@ -94,7 +94,7 @@ def make_compatible(system, fix_perturbable_zero_sigams=False): system : sire.system.System, sire.legacy.System.System The system containing the molecules to be perturbed. - fix_perturbable_zero_sigams : bool + fix_perturbable_zero_sigmas : bool Whether to prevent LJ sigma values being perturbed to zero. Returns @@ -110,8 +110,8 @@ def make_compatible(system, fix_perturbable_zero_sigams=False): "'system' must of type 'sire.system.System' or 'sire.legacy.System.System'" ) - if not isinstance(fix_perturbable_zero_sigams, bool): - raise TypeError("'fix_perturbable_zero_sigams' must be of type 'bool'.") + if not isinstance(fix_perturbable_zero_sigmas, bool): + raise TypeError("'fix_perturbable_zero_sigmas' must be of type 'bool'.") # Extract the legacy system. if isinstance(system, _LegacySystem): @@ -138,7 +138,7 @@ def make_compatible(system, fix_perturbable_zero_sigams=False): ################################## # First fix zero LJ sigmas values. ################################## - if fix_perturbable_zero_sigams: + if fix_perturbable_zero_sigmas: # Tolerance for zero sigma values. null_lj_sigma = 1e-9 diff --git a/src/somd2/runner/_base.py b/src/somd2/runner/_base.py index 4309ec7..44eb11e 100644 --- a/src/somd2/runner/_base.py +++ b/src/somd2/runner/_base.py @@ -264,7 +264,7 @@ def __init__(self, system, config): from ghostly import modify _logger.info("Applying modifications to ghost atom bonded terms") - self._system = modify(self._system) + self._system, self._modifications = modify(self._system) # Check for a periodic space. self._has_space = self._check_space()