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Commit c212839e authored by kyleabeauchamp's avatar kyleabeauchamp
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Fix manual unit conversion bug.

parent 4c2be2fd
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wrappers/python/simtk/openmm/app/dcdfile.py
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...@@ -121,9 +121,9 @@ class DCDFile(object): ...@@ -121,9 +121,9 @@ class DCDFile(object):
unitCellDimensions = unitCellDimensions.value_in_unit(nanometers) unitCellDimensions = unitCellDimensions.value_in_unit(nanometers)
boxVectors = (Vec3(unitCellDimensions[0], 0, 0), Vec3(0, unitCellDimensions[1], 0), Vec3(0, 0, unitCellDimensions[2]))*nanometers boxVectors = (Vec3(unitCellDimensions[0], 0, 0), Vec3(0, unitCellDimensions[1], 0), Vec3(0, 0, unitCellDimensions[2]))*nanometers
(a_length, b_length, c_length, alpha, beta, gamma) = computeLengthsAndAngles(boxVectors) (a_length, b_length, c_length, alpha, beta, gamma) = computeLengthsAndAngles(boxVectors)
a_length = a_length / 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here. a_length = a_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
b_length = b_length / 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here. b_length = b_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
c_length = c_length / 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here. c_length = c_length * 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
angle1 = math.sin(math.pi/2-gamma) angle1 = math.sin(math.pi/2-gamma)
angle2 = math.sin(math.pi/2-beta) angle2 = math.sin(math.pi/2-beta)
angle3 = math.sin(math.pi/2-alpha) angle3 = math.sin(math.pi/2-alpha)
......
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