Merge pull request #260 from swails/master

Add GBn2 to the simtk.openmm.app namespace and correct unit handling of implicitSolventKappa

wrappers/python/simtk/openmm/app/__init__.py

@@ -15,7 +15,7 @@ from pdbfile import PDBFile
 from forcefield import ForceField
 from simulation import Simulation
 from pdbreporter import PDBReporter
-from amberprmtopfile import AmberPrmtopFile
+from amberprmtopfile import AmberPrmtopFile, HCT, OBC1, OBC2, GBn, GBn2
 from amberinpcrdfile import AmberInpcrdFile
 from dcdfile import DCDFile
 from gromacsgrofile import GromacsGroFile
@@ -37,8 +37,3 @@ PME = forcefield.PME
 HBonds = forcefield.HBonds
 AllBonds = forcefield.AllBonds
 HAngles = forcefield.HAngles
-
-HCT = amberprmtopfile.HCT
-OBC1 = amberprmtopfile.OBC1
-OBC2 = amberprmtopfile.OBC2
-GBn = amberprmtopfile.GBn

wrappers/python/simtk/openmm/app/internal/amber_file_parser.py

@@ -863,7 +863,7 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
     if gbmodel is not None:
         # Convert implicitSolventKappa to nanometers if it is a unit.
         if units.is_quantity(implicitSolventKappa):
-            implicitSolventKappa = implicitSolventKappa.value_in_unit(1/units.nanometers)
+            implicitSolventKappa = implicitSolventKappa.value_in_unit((1/units.nanometers).unit)
         if verbose: print "Adding GB parameters..."
         charges = prmtop.getCharges()
         cutoff = None