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Commit a6eccd99 authored by Jason Swails's avatar Jason Swails
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Fix unit cell writing in PDBx/mmCIF files.

parent 4db8f48c
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Showing with 6 additions and 6 deletions
wrappers/python/simtk/openmm/app/pdbxfile.py
View file @ a6eccd99
......@@ -240,12 +240,12 @@ class PDBxFile(object):
if vectors is not None:
a, b, c, alpha, beta, gamma = computeLengthsAndAngles(vectors)
RAD_TO_DEG = 180/math.pi
print('_cell.length_a %10.4f' % a_length*10, file=file)
print('_cell.length_b %10.4f' % b_length*10, file=file)
print('_cell.length_c %10.4f' % c_length*10, file=file)
print('_cell.angle_alpha %10.4f' % alpha*RAD_TO_DEG, file=file)
print('_cell.angle_beta %10.4f' % beta*RAD_TO_DEG, file=file)
print('_cell.angle_gamma %10.4f' % gamma*RAD_TO_DEG, file=file)
print('_cell.length_a %10.4f' % (a*10), file=file)
print('_cell.length_b %10.4f' % (b*10), file=file)
print('_cell.length_c %10.4f' % (c*10), file=file)
print('_cell.angle_alpha %10.4f' % (alpha*RAD_TO_DEG), file=file)
print('_cell.angle_beta %10.4f' % (beta*RAD_TO_DEG), file=file)
print('_cell.angle_gamma %10.4f' % (gamma*RAD_TO_DEG), file=file)
print('##', file=file)
print('loop_', file=file)
print('_atom_site.group_PDB', file=file)
......
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