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import os
from pymol import cmd, testing, stored, headering
mtzfiles = [
'/schrodinger/mmshare/mmlibs/mmreflect/10_warpNtrace.mtz',
'/schrodinger/tasks/other_maps/ec_1.1.mtz',
'/schrodinger/tasks/other_maps/refine.mtz',
'/schrodinger/tasks/other_maps/refine_without_eIF1A.mtz',
'/schrodinger/tmp/1atx4.mtz',
]
class TestHeadering(testing.PyMOLTestCase):
def test(self):
for filename in mtzfiles:
if not os.path.exists(filename):
continue
header = headering.MTZHeader(filename)
self.assertTrue(isinstance(header, headering.MTZHeader))
self.assertTrue(header.datasets)
def test2(self):
filename = self.datafile('4rwb.mtz')
header = headering.MTZHeader(filename)
self.assertTrue(isinstance(header, headering.MTZHeader))
ds0 = header.datasets['0']
self.assertEqual(ds0['name'], 'HKL_base')
self.assertEqual(ds0['project'], 'HKL_base')
self.assertAlmostEqual(float(ds0['alpha']), 90.0)
self.assertAlmostEqual(float(ds0['beta']), 95.677)
self.assertAlmostEqual(float(ds0['gamma']), 90.0)
ds1 = header.datasets['1']
self.assertEqual(ds1['name'], 'data_1')
self.assertEqual(ds1['project'], 'sf_convert')
self.assertAlmostEqual(float(ds1['x']), 40.93)
self.assertAlmostEqual(float(ds1['y']), 41.23)
self.assertAlmostEqual(float(ds1['z']), 27.93)
self.assertEqual(sorted(header.getColumns()), [
'HKL_base/HKL_base/H', 'HKL_base/HKL_base/K',
'HKL_base/HKL_base/L', 'cryst_1/data_1/FC', 'cryst_1/data_1/FOM',
'cryst_1/data_1/FP', 'cryst_1/data_1/FREE', 'cryst_1/data_1/PHIC',
'cryst_1/data_1/SIGFP'
])
self.assertEqual(header.getColumnsOfType("W"), ['cryst_1/data_1/FOM'])
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