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Commit 5061f42d authored by kyleabeauchamp's avatar kyleabeauchamp
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Fix last bug.

parent 427f0935
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Showing with 3 additions and 3 deletions
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.value_in_unit(angstroms) a_length = a_length / 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here.
b_length = b_length.value_in_unit(angstroms) b_length = b_length / 10. # computeLengthsAndAngles returns unitless nanometers, but need angstroms here..value_in_unit(angstroms)
c_length = c_length.value_in_unit(angstroms) 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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