Commit 5d8e92ff authored by Jason Swails's avatar Jason Swails
Browse files

Use the correct index this time.

parent 26574a3e
...@@ -566,10 +566,10 @@ class PrmtopLoader(object): ...@@ -566,10 +566,10 @@ class PrmtopLoader(object):
screen[i] = 0.5 screen[i] = 0.5
# radii is currently in Angstroms right now. GBn lookup tables # radii is currently in Angstroms right now. GBn lookup tables
# only support radii between 1.0 and 2.0 # only support radii between 1.0 and 2.0
if radii[r] < 1.0 or radii[r] > 2.0: if radii[i] < 1.0 or radii[i] > 2.0:
raise ValueError('GBn requires intrinsic radii between 1 and ' raise ValueError('GBn requires intrinsic radii between 1 and '
'2 Angstroms (%.3f found for atom %d)' % '2 Angstroms (%.3f found for atom %d)' %
(radii[r], i)) (radii[i], i))
if gbmodel == 'GBn2': if gbmodel == 'GBn2':
if elements is None: if elements is None:
raise Exception('GBn2 model requires element information') raise Exception('GBn2 model requires element information')
...@@ -606,10 +606,10 @@ class PrmtopLoader(object): ...@@ -606,10 +606,10 @@ class PrmtopLoader(object):
gamma[i] = 4.85 gamma[i] = 4.85
# radii is currently in Angstroms right now. GBn lookup tables # radii is currently in Angstroms right now. GBn lookup tables
# only support radii between 1.0 and 2.0 # only support radii between 1.0 and 2.0
if radii[r] < 1.0 or radii[r] > 2.0: if radii[i] < 1.0 or radii[i] > 2.0:
raise ValueError('GBn2 requires intrinsic radii between 1 and ' raise ValueError('GBn2 requires intrinsic radii between 1 and '
'2 Angstroms (%.3f found for atom %d)' % '2 Angstroms (%.3f found for atom %d)' %
(radii[r], i)) (radii[i], i))
lengthConversionFactor = units.angstrom.conversion_factor_to(units.nanometer) lengthConversionFactor = units.angstrom.conversion_factor_to(units.nanometer)
if gbmodel == 'GBn2': if gbmodel == 'GBn2':
for rad, scr, alp, bet, gam in zip(radii, screen, alpha, beta, gamma): for rad, scr, alp, bet, gam in zip(radii, screen, alpha, beta, gamma):
......
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