Commit 4a27946c authored by Jason Swails's avatar Jason Swails
Browse files

Fix parameter checking.

parent 0804c333
...@@ -328,7 +328,7 @@ class GBSAGBnForce(CustomGBForce): ...@@ -328,7 +328,7 @@ class GBSAGBnForce(CustomGBForce):
def addParticle(self, parameters): def addParticle(self, parameters):
parameters = list(parameters) parameters = list(parameters)
parameters[0] = strip_unit(parameters[0], u.elementary_charge) parameters[0] = strip_unit(parameters[0], u.elementary_charge)
parameters[1] = strip_unit(parameters[0], u.nanometer) parameters[1] = strip_unit(parameters[1], u.nanometer)
if parameters[1] < 0.1 or parameters[1] > 0.2: if parameters[1] < 0.1 or parameters[1] > 0.2:
raise ValueError('Radii must be between 1 and 2 Angstroms for neck lookup') raise ValueError('Radii must be between 1 and 2 Angstroms for neck lookup')
CustomGBForce.addParticle(self, parameters) CustomGBForce.addParticle(self, parameters)
...@@ -336,7 +336,7 @@ class GBSAGBnForce(CustomGBForce): ...@@ -336,7 +336,7 @@ class GBSAGBnForce(CustomGBForce):
def setParticleParameters(self, idx, parameters): def setParticleParameters(self, idx, parameters):
parameters = list(parameters) parameters = list(parameters)
parameters[0] = strip_unit(parameters[0], u.elementary_charge) parameters[0] = strip_unit(parameters[0], u.elementary_charge)
parameters[1] = strip_unit(parameters[0], u.nanometer) parameters[1] = strip_unit(parameters[1], u.nanometer)
if parameters[1] < 0.1 or parameters[1] > 0.2: if parameters[1] < 0.1 or parameters[1] > 0.2:
raise ValueError('Radii must be between 1 and 2 Angstroms for neck lookup') raise ValueError('Radii must be between 1 and 2 Angstroms for neck lookup')
CustomGBForce.setParticleParameters(self, idx, parameters) CustomGBForce.setParticleParameters(self, idx, parameters)
...@@ -344,7 +344,7 @@ class GBSAGBnForce(CustomGBForce): ...@@ -344,7 +344,7 @@ class GBSAGBnForce(CustomGBForce):
""" """
Amber Equivalents: igb = 8 Amber Equivalents: igb = 8
""" """
class GBSAGBn2Force(CustomGBForce): class GBSAGBn2Force(GBSAGBnForce):
def __init__(self, solventDielectric=78.5, soluteDielectric=1, SA=None, def __init__(self, solventDielectric=78.5, soluteDielectric=1, SA=None,
cutoff=None, kappa=0.0): cutoff=None, kappa=0.0):
...@@ -374,22 +374,6 @@ class GBSAGBn2Force(CustomGBForce): ...@@ -374,22 +374,6 @@ class GBSAGBn2Force(CustomGBForce):
"psi=I*or; radius=or+offset; offset=0.0195141", CustomGBForce.SingleParticle) "psi=I*or; radius=or+offset; offset=0.0195141", CustomGBForce.SingleParticle)
_createEnergyTerms(self, solventDielectric, soluteDielectric, SA, cutoff, kappa, 0.0195141) _createEnergyTerms(self, solventDielectric, soluteDielectric, SA, cutoff, kappa, 0.0195141)
def addParticle(self, parameters):
parameters = list(parameters)
parameters[0] = strip_unit(parameters[0], u.elementary_charge)
parameters[1] = strip_unit(parameters[0], u.nanometer)
if parameters[1] < 0.1 or parameters[1] > 0.2:
raise ValueError('Radii must be between 1 and 2 Angstroms for neck lookup')
CustomGBForce.addParticle(self, parameters)
def setParticleParameters(self, idx, parameters):
parameters = list(parameters)
parameters[0] = strip_unit(parameters[0], u.elementary_charge)
parameters[1] = strip_unit(parameters[0], u.nanometer)
if parameters[1] < 0.1 or parameters[1] > 0.2:
raise ValueError('Radii must be between 1 and 2 Angstroms for neck lookup')
CustomGBForce.setParticleParameters(self, idx, parameters)
def convertParameters(params, gbmodel): def convertParameters(params, gbmodel):
"""Convert the GB parameters from the file into the values expected by the appropriate CustomGBForce.""" """Convert the GB parameters from the file into the values expected by the appropriate CustomGBForce."""
if gbmodel == 'GBn2': if gbmodel == 'GBn2':
......
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