Commit 443dceb8 authored by Robert McGibbon's avatar Robert McGibbon
Browse files

make testInstallation py2/3

parent 8f9f824e
from __future__ import print_function
# First make sure OpenMM is installed.
import sys
try:
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
except ImportError as err:
print "Failed to import OpenMM packages:", err.message
print "Make sure OpenMM is installed and the library path is set correctly."
print("Failed to import OpenMM packages:", err.message)
print("Make sure OpenMM is installed and the library path is set correctly.")
sys.exit()
# Create a System for the tests.
......@@ -19,28 +21,28 @@ system = forcefield.createSystem(pdb.topology, nonbondedMethod=PME, nonbondedCut
# List all installed platforms and compute forces with each one.
numPlatforms = Platform.getNumPlatforms()
print "There are", numPlatforms, "Platforms available:"
print
print("There are", numPlatforms, "Platforms available:")
print()
forces = [None]*numPlatforms
for i in range(numPlatforms):
platform = Platform.getPlatform(i)
print i+1, platform.getName(),
print(i+1, platform.getName(), end=" ")
integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)
try:
simulation = Simulation(pdb.topology, system, integrator, platform)
simulation.context.setPositions(pdb.positions)
forces[i] = simulation.context.getState(getForces=True).getForces()
del simulation
print "- Successfully computed forces"
print("- Successfully computed forces")
except:
print "- Error computing forces with", platform.getName(), "platform"
print("- Error computing forces with", platform.getName(), "platform")
# See how well the platforms agree.
if numPlatforms > 1:
print
print "Median difference in forces between platforms:"
print
print()
print("Median difference in forces between platforms:")
print()
for i in range(numPlatforms):
for j in range(i):
if forces[i] is not None and forces[j] is not None:
......@@ -49,4 +51,6 @@ if numPlatforms > 1:
d = f1-f2
error = sqrt((d[0]*d[0]+d[1]*d[1]+d[2]*d[2])/(f1[0]*f1[0]+f1[1]*f1[1]+f1[2]*f1[2]))
errors.append(error)
print "%s vs. %s: %g" % (Platform.getPlatform(j).getName(), Platform.getPlatform(i).getName(), sorted(errors)[len(errors)/2])
print("{} vs. {}: {:g}".format(Platform.getPlatform(j).getName(),
Platform.getPlatform(i).getName(),
sorted(errors)[len(errors)//2]))
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