class TestSixCircleGammaOnArmGeometry(object):
def setup_method(self):
self.geometry = SixCircleGammaOnArmGeometry()
def testGetName(self):
assert self.geometry.name == "sixc_gamma_on_arm"
def testPhysicalAnglesToInternalPosition(self):
pos = [1, 2, 3, 4, 5, 6]
expected = self.geometry.physical_angles_to_internal_position(pos)
assert VliegPosition(*pos) == expected
def testInternalPositionToPhysicalAngles(self):
pos = VliegPosition(1, 2, 3, 4, 5, 6)
result = self.geometry.internal_position_to_physical_angles(pos)
mneq_(matrix([pos.totuple()]), matrix([result]), 4)
def testSupportsModeGroup(self):
assert self.geometry.supports_mode_group('fourc')
assert not self.geometry.supports_mode_group('made up mode')
def testGetFixedParameters(self):
self.geometry.fixed_parameters # check for exceptions
def isParamaterUnchangable(self):
assert not self.geometry.isParamaterUnchangable('made up parameter')
class TestSixCircleGammaOnArmGeometry(unittest.TestCase):
def setUp(self):
self.geometry = SixCircleGammaOnArmGeometry()
def testGetName(self):
self.assertEqual(self.geometry.name, "sixc_gamma_on_arm")
def testPhysicalAnglesToInternalPosition(self):
pos = [1, 2, 3, 4, 5, 6]
expected = self.geometry.physical_angles_to_internal_position(pos)
self.assert_(VliegPosition(*pos) == expected)
def testInternalPositionToPhysicalAngles(self):
pos = VliegPosition(1, 2, 3, 4, 5, 6)
result = self.geometry.internal_position_to_physical_angles(pos)
mneq_(matrix([pos.totuple()]), matrix([result]), 4)
def testSupportsModeGroup(self):
self.assertTrue(self.geometry.supports_mode_group('fourc'))
self.assertFalse(self.geometry.supports_mode_group('made up mode'))
def testGetFixedParameters(self):
self.geometry.fixed_parameters # check for exceptions
def isParamaterUnchangable(self):
self.assertFalse(
self.geometry.isParamaterUnchangable('made up parameter'))
def setup_method(self):
self.geometry = SixCircleGammaOnArmGeometry()
self.hardware = DummyHardwareAdapter(
('alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'))
settings.hardware = self.hardware
settings.geometry = self.geometry
settings.ubcalc_persister = UbCalculationNonPersister()
from diffcalc.dc import dcvlieg as dc
reload(dc)
self.dc = dc
self.setSessionAndCalculation()
prepareRawInput([])
def setup_method(self):
names = 'a', 'd', 'g', 'o', 'c', 'phi'
self.hardware = DummyHardwareAdapter(names)
self.geometry = SixCircleGammaOnArmGeometry()
self.transform_selector = VliegTransformSelector()
self.transformer = VliegPositionTransformer(self.geometry,
self.hardware,
self.transform_selector)
self.transform_commands = TransformCommands(self.transform_selector)
diffcalc.util.RAISE_EXCEPTIONS_FOR_ALL_ERRORS = True
def setup_method(self):
self.geometry = SixCircleGammaOnArmGeometry()
mock_hardware = Mock()
mock_hardware.get_axes_names.return_value = ('a', 'd', 'g', 'o', 'c', 'p')
self.ubcalc = UBCalculation(
mock_hardware, self.geometry, UbCalculationNonPersister(),
VliegUbCalcStrategy())
self.time = datetime.now()
def setup_method(self):
settings.ubcalc_persister = UbCalculationNonPersister()
settings.geometry = SixCircleGammaOnArmGeometry()
settings.ubcalc_strategy = VliegUbCalcStrategy()
settings.angles_to_hkl_function = vliegAnglesToHkl
settings.Pos = VliegPosition
self.t_matrix = matrix([[1, 0, 0], [0, 1, 0], [0, 0, 1]])
self.t_hand = 1
_UBCommandsBase.setup_method(self)
def setup_method(self):
self._geometry = SixCircleGammaOnArmGeometry()
self.reflist = ReflectionList(self._geometry,
['a', 'd', 'g', 'o', 'c', 'p'])
self.time = datetime.now()
pos = Pos(0.1, 0.2, 0.3, 0.4, 0.5, 0.6)
self.reflist.add_reflection(1, 2, 3, pos, 1000, "ref1", self.time)
pos = Pos(0.11, 0.22, 0.33, 0.44, 0.55, 0.66)
self.reflist.add_reflection(1.1, 2.2, 3.3, pos, 1100, "ref2",
self.time)
def setUp(self):
self.geometry = SixCircleGammaOnArmGeometry()
self.hardware = DummyHardwareAdapter(
('alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'))
self.d = create_diffcalc('vlieg', self.geometry, self.hardware, True,
UbCalculationNonPersister())
self.d.raiseExceptionsForAllErrors = True
#self.scenarios = scenarios.sessions()
self.setSessionAndCalculation()
prepareRawInput([])
def setUp(self):
names = 'a', 'd', 'g', 'o', 'c', 'phi'
self.hardware = DummyHardwareAdapter(names)
self.geometry = SixCircleGammaOnArmGeometry()
self.transform_selector = VliegTransformSelector()
self.transformer = VliegPositionTransformer(
self.geometry, self.hardware, self.transform_selector)
self.transform_commands = TransformCommands(self.transform_selector)
diffcalc.util.RAISE_EXCEPTIONS_FOR_ALL_ERRORS = True
def setup_method(self):
self.geometry = SixCircleGammaOnArmGeometry()
mock_hardware = Mock()
mock_hardware.energyScannableMultiplierToGetKeV = 1
mock_hardware.get_axes_names.return_value = ('a', 'd', 'g', 'o', 'c',
'p')
settings.hardware = mock_hardware
settings.geometry = self.geometry
self.ubcalc = UBCalculation(UbCalculationNonPersister(),
VliegUbCalcStrategy())
self.time = datetime.now()
def setup_method(self):
print "TestUBCalcWithCubic.setup_method"
hardware = Mock()
hardware.get_axes_names.return_value = \
('a', 'd', 'g', 'o', 'c', 'p')
self.ubcalc = UBCalculation(hardware,
SixCircleGammaOnArmGeometry(),
UbCalculationNonPersister(),
VliegUbCalcStrategy())
self.ubcalc.start_new('xtalubcalc')
self.ubcalc.set_lattice("xtal", *CUBIC)
self.energy = CUBIC_EN
def setup_method(self):
self.geometry = SixCircleGammaOnArmGeometry()
self.hardware = DummyHardwareAdapter(
('alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'))
settings.hardware = self.hardware
settings.geometry = self.geometry
settings.ubcalc_persister = UbCalculationNonPersister()
from diffcalc.dc import dcvlieg as dc
reload(dc)
self.dc = dc
self.setSessionAndCalculation()
prepareRawInput([])
def setup_method(self):
print "TestUBCalcWithCubic.setup_method"
mock_hardware = Mock()
mock_hardware.energyScannableMultiplierToGetKeV = 1
mock_hardware.get_axes_names.return_value = \
('a', 'd', 'g', 'o', 'c', 'p')
settings.hardware = mock_hardware
settings.geometry = SixCircleGammaOnArmGeometry()
self.ubcalc = UBCalculation(UbCalculationNonPersister(),
VliegUbCalcStrategy())
self.ubcalc.start_new('xtalubcalc')
self.ubcalc.set_lattice("xtal", *CUBIC)
self.energy = CUBIC_EN
def setup_method(self):
from diffcalc import settings
settings.geometry = SixCircleGammaOnArmGeometry()
dummy = 'alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'
settings.hardware = DummyHardwareAdapter(dummy)
self.mock_ubcalc = Mock(spec=UBCalculation)
self.hklcalc = VliegHklCalculator(self.mock_ubcalc, True)
settings.ubcalc_persister = UbCalculationNonPersister()
from diffcalc.hkl.vlieg import hkl
reload(hkl)
hkl.hklcalc = self.hklcalc
self.hkl = hkl
prepareRawInput([])
def setup_method(self):
names = 'alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'
self.hardware = DummyHardwareAdapter(names)
_geometry = SixCircleGammaOnArmGeometry()
_ubcalc_persister = self._createPersister()
settings.hardware = self.hardware
settings.geometry = _geometry
settings.ubcalc_persister = _ubcalc_persister
#settings.set_engine_name('vlieg')
settings.ubcalc_strategy = diffcalc.hkl.vlieg.calc.VliegUbCalcStrategy(
)
settings.angles_to_hkl_function = diffcalc.hkl.vlieg.calc.vliegAnglesToHkl
from diffcalc.ub import ub
reload(ub)
self.ub = ub
#self.ub.ubcalc = ub.ubcalc
prepareRawInput([])
diffcalc.util.RAISE_EXCEPTIONS_FOR_ALL_ERRORS = True
class TestVliegPositionTransformer(unittest.TestCase):
def setUp(self):
names = 'a', 'd', 'g', 'o', 'c', 'phi'
self.hardware = DummyHardwareAdapter(names)
self.geometry = SixCircleGammaOnArmGeometry()
self.transform_selector = VliegTransformSelector()
self.transformer = VliegPositionTransformer(
self.geometry, self.hardware, self.transform_selector)
self.transform_commands = TransformCommands(self.transform_selector)
diffcalc.util.RAISE_EXCEPTIONS_FOR_ALL_ERRORS = True
def map(self, pos): # @ReservedAssignment
pos = self.transformer.transform(pos)
angle_tuple = self.geometry.internal_position_to_physical_angles(pos)
angle_tuple = self.hardware.cut_angles(angle_tuple)
return angle_tuple
def testMapDefaultSector(self):
eq_(self.map(Pos(1, 2, 3, 4, 5, 6)),
(1, 2, 3, 4, 5, 6))
eq_(self.map(Pos(-180, -179, 0, 179, 180, 359)),
(-180, -179, 0, 179, 180, 359))
eq_(self.map(Pos(0, 0, 0, 0, 0, 0)),
(0, 0, 0, 0, 0, 0))
eq_(self.map(Pos(-270, 270, 0, 0, 0, -90)),
(90, -90, 0, 0, 0, 270))
def testMapSector1(self):
self.transform_commands._sectorSelector.setSector(1)
eq_(self.map(Pos(1, 2, 3, 4, 5, 6)),
(1, 2, 3, 4 - 180, -5, (6 - 180) + 360))
eq_(self.map(Pos(-180, -179, 0, 179, 180, 359)),
(-180, -179, 0, 179 - 180, -180, 359 - 180))
eq_(self.map(Pos(0, 0, 0, 0, 0, 0)),
(0, 0, 0, 0 - 180, 0, (0 - 180) + 360))
eq_(self.map(Pos(-270, 270, 0, 0, 0, -90)),
(90, -90, 0, 0 - 180, 0, 270 - 180))
def testMapAutoSector(self):
self.transform_commands._sectorSelector.addAutoTransorm(1)
self.hardware.set_lower_limit('c', 0)
eq_(self.map(Pos(1, 2, 3, 4, -5, 6)),
(1, 2, 3, 4 - 180, 5, (6 - 180) + 360))
eq_(self.map(Pos(-180, -179, 0, 179, -180, 359)),
(-180, -179, 0, 179 - 180, 180, 359 - 180))
eq_(self.map(Pos(0, 0, 0, 0, -5, 0)),
(0, 0, 0, 0 - 180, 5, (0 - 180) + 360))
eq_(self.map(Pos(-270, 270, 0, 0, -5, -90)),
(90, -90, 0, 0 - 180, 5, 270 - 180))
def testTransform(self):
# mapper
self.transform_commands.transform() # should print its state
self.assertRaises(TypeError, self.transform_commands.transform, 1)
self.assertRaises(TypeError, self.transform_commands.transform, 'a', 1)
def testTransformsOnOff(self):
# transforma [on/off/auto/manual]
ss = self.transform_commands._sectorSelector
self.transform_commands.transforma() # should print mapper state
eq_(ss.transforms, [], "test assumes transforms are off to start")
self.transform_commands.transforma('on')
eq_(ss.transforms, ['a'])
self.transform_commands.transformb('on')
eq_(ss.transforms, ['a', 'b'])
self.transform_commands.transformc('off')
eq_(ss.transforms, ['a', 'b'])
self.transform_commands.transformb('off')
eq_(ss.transforms, ['a'])
def testTransformsAuto(self):
ss = self.transform_commands._sectorSelector
eq_(ss.autotransforms, [], "test assumes transforms are off to start")
self.transform_commands.transforma('auto')
eq_(ss.autotransforms, ['a'])
self.transform_commands.transformb('auto')
eq_(ss.autotransforms, ['a', 'b'])
self.transform_commands.transformc('manual')
eq_(ss.autotransforms, ['a', 'b'])
self.transform_commands.transformb('manual')
eq_(ss.autotransforms, ['a'])
def testTransformsBadInput(self):
transforma = self.transform_commands.transforma
self.assertRaises(TypeError, transforma, 1)
self.assertRaises(TypeError, transforma, 'not_valid')
self.assertRaises(TypeError, transforma, 'auto', 1)
def testSector(self):
#sector [0-7]
ss = self.transform_commands._sectorSelector
self.transform_commands.sector() # should print mapper state
eq_(ss.sector, 0, "test assumes sector is 0 to start")
self.transform_commands.sector(1)
eq_(ss.sector, 1)
self.assertRaises(TypeError, self.transform_commands.sector, 1, 2)
self.assertRaises(TypeError, self.transform_commands.sector, 'a')
def testAutosectors(self):
#autosector [0-7]
ss = self.transform_selector
self.transform_commands.autosector() # should print mapper state
eq_(ss.autosectors, [], "test assumes no auto sectors to start")
self.transform_commands.autosector(1)
eq_(ss.autosectors, [1])
self.transform_commands.autosector(1, 2)
eq_(ss.autosectors, [1, 2])
self.transform_commands.autosector(1)
eq_(ss.autosectors, [1])
self.transform_commands.autosector(3)
eq_(ss.autosectors, [3])
self.assertRaises(
TypeError, self.transform_commands.autosector, 1, 'a')
self.assertRaises(
TypeError, self.transform_commands.autosector, 'a')
class TestVliegPositionTransformer(object):
def setup_method(self):
names = 'a', 'd', 'g', 'o', 'c', 'phi'
self.hardware = DummyHardwareAdapter(names)
self.geometry = SixCircleGammaOnArmGeometry()
self.transform_selector = VliegTransformSelector()
self.transformer = VliegPositionTransformer(self.geometry,
self.hardware,
self.transform_selector)
self.transform_commands = TransformCommands(self.transform_selector)
diffcalc.util.RAISE_EXCEPTIONS_FOR_ALL_ERRORS = True
def map(self, pos): # @ReservedAssignment
pos = self.transformer.transform(pos)
angle_tuple = self.geometry.internal_position_to_physical_angles(pos)
angle_tuple = self.hardware.cut_angles(angle_tuple)
return angle_tuple
def testMapDefaultSector(self):
eq_(self.map(Pos(1, 2, 3, 4, 5, 6)), (1, 2, 3, 4, 5, 6))
eq_(self.map(Pos(-180, -179, 0, 179, 180, 359)),
(-180, -179, 0, 179, 180, 359))
eq_(self.map(Pos(0, 0, 0, 0, 0, 0)), (0, 0, 0, 0, 0, 0))
eq_(self.map(Pos(-270, 270, 0, 0, 0, -90)), (90, -90, 0, 0, 0, 270))
def testMapSector1(self):
self.transform_commands._sectorSelector.setSector(1)
eq_(self.map(Pos(1, 2, 3, 4, 5, 6)),
(1, 2, 3, 4 - 180, -5, (6 - 180) + 360))
eq_(self.map(Pos(-180, -179, 0, 179, 180, 359)),
(-180, -179, 0, 179 - 180, -180, 359 - 180))
eq_(self.map(Pos(0, 0, 0, 0, 0, 0)),
(0, 0, 0, 0 - 180, 0, (0 - 180) + 360))
eq_(self.map(Pos(-270, 270, 0, 0, 0, -90)),
(90, -90, 0, 0 - 180, 0, 270 - 180))
def testMapAutoSector(self):
self.transform_commands._sectorSelector.addAutoTransorm(1)
self.hardware.set_lower_limit('c', 0)
eq_(self.map(Pos(1, 2, 3, 4, -5, 6)),
(1, 2, 3, 4 - 180, 5, (6 - 180) + 360))
eq_(self.map(Pos(-180, -179, 0, 179, -180, 359)),
(-180, -179, 0, 179 - 180, 180, 359 - 180))
eq_(self.map(Pos(0, 0, 0, 0, -5, 0)),
(0, 0, 0, 0 - 180, 5, (0 - 180) + 360))
eq_(self.map(Pos(-270, 270, 0, 0, -5, -90)),
(90, -90, 0, 0 - 180, 5, 270 - 180))
def testTransform(self):
# mapper
self.transform_commands.transform() # should print its state
with pytest.raises(TypeError):
self.transform_commands.transform(1)
with pytest.raises(TypeError):
self.transform_commands.transform('a', 1)
def testTransformsOnOff(self):
# transforma [on/off/auto/manual]
ss = self.transform_commands._sectorSelector
self.transform_commands.transforma() # should print mapper state
eq_(ss.transforms, [], "test assumes transforms are off to start")
self.transform_commands.transforma('on')
eq_(ss.transforms, ['a'])
self.transform_commands.transformb('on')
eq_(ss.transforms, ['a', 'b'])
self.transform_commands.transformc('off')
eq_(ss.transforms, ['a', 'b'])
self.transform_commands.transformb('off')
eq_(ss.transforms, ['a'])
def testTransformsAuto(self):
ss = self.transform_commands._sectorSelector
eq_(ss.autotransforms, [], "test assumes transforms are off to start")
self.transform_commands.transforma('auto')
eq_(ss.autotransforms, ['a'])
self.transform_commands.transformb('auto')
eq_(ss.autotransforms, ['a', 'b'])
self.transform_commands.transformc('manual')
eq_(ss.autotransforms, ['a', 'b'])
self.transform_commands.transformb('manual')
eq_(ss.autotransforms, ['a'])
def testTransformsBadInput(self):
transforma = self.transform_commands.transforma
with pytest.raises(TypeError):
transforma(1)
with pytest.raises(TypeError):
transforma('not_valid')
with pytest.raises(TypeError):
transforma('auto', 1)
def testSector(self):
#sector [0-7]
ss = self.transform_commands._sectorSelector
self.transform_commands.sector() # should print mapper state
eq_(ss.sector, 0, "test assumes sector is 0 to start")
self.transform_commands.sector(1)
eq_(ss.sector, 1)
with pytest.raises(TypeError):
self.transform_commands.sector(1, 2)
with pytest.raises(TypeError):
self.transform_commands.sector('a')
def testAutosectors(self):
#autosector [0-7]
ss = self.transform_selector
self.transform_commands.autosector() # should print mapper state
eq_(ss.autosectors, [], "test assumes no auto sectors to start")
self.transform_commands.autosector(1)
eq_(ss.autosectors, [1])
self.transform_commands.autosector(1, 2)
eq_(ss.autosectors, [1, 2])
self.transform_commands.autosector(1)
eq_(ss.autosectors, [1])
self.transform_commands.autosector(3)
eq_(ss.autosectors, [3])
with pytest.raises(TypeError):
self.transform_commands.autosector(1, 'a')
with pytest.raises(TypeError):
self.transform_commands.autosector('a')
def setup_method(self):
_UBCommandsBase.setup_method(self)
settings.geometry = SixCircleGammaOnArmGeometry()
settings.ubcalc_strategy = VliegUbCalcStrategy()
settings.angles_to_hkl_function = vliegAnglesToHkl
settings.Pos = VliegPosition
def setUp(self):
self.geometry = SixCircleGammaOnArmGeometry()
class BaseTestDiffractionCalculatorWithData(object):
def setSessionAndCalculation(self):
raise Exception("Abstract")
def setup_method(self):
self.geometry = SixCircleGammaOnArmGeometry()
self.hardware = DummyHardwareAdapter(
('alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'))
settings.hardware = self.hardware
settings.geometry = self.geometry
settings.ubcalc_persister = UbCalculationNonPersister()
from diffcalc.dc import dcvlieg as dc
reload(dc)
self.dc = dc
self.setSessionAndCalculation()
prepareRawInput([])
def setDataAndReturnObject(self, sessionScenario, calculationScenario):
self.sess = sessionScenario
self.calc = calculationScenario
return self
def test_angles_to_hkl(self):
with pytest.raises(DiffcalcException):
self.dc.angles_to_hkl((1, 2, 3, 4, 5, 6)) # no energy set
settings.hardware.energy = 10
with pytest.raises(DiffcalcException):
self.dc.angles_to_hkl((1, 2, 3, 4, 5, 6)) # no ub calculated
s = self.sess
c = self.calc
# setup session info
self.dc.newub(s.name)
self.dc.setlat(s.name, *s.lattice)
r = s.ref1
self.dc.addref([r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
r = s.ref2
self.dc.addref([r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
self.dc.calcub()
# check the ubcalculation is okay before continuing
# (useful to check for typos!)
mneq_(self.dc.ubcalc.UB,
matrix(s.umatrix) * matrix(s.bmatrix),
4,
note="wrong UB matrix after calculating U")
# Test each hkl/position pair
for idx in range(len(c.hklList)):
hkl = c.hklList[idx]
pos = c.posList[idx]
# 1) specifying energy explicitely
((h, k, l),
params) = self.dc.angles_to_hkl(pos.totuple(), c.energy)
msg = ("wrong hkl calc for TestScenario=%s, AngleTestScenario"
"=%s, pos=%s):\n expected hkl=%f %f %f\n returned hkl="
"%f %f %f " %
(s.name, c.tag, str(pos), hkl[0], hkl[1], hkl[2], h, k, l))
assert [h, k, l] == pytest.approx(hkl, abs=.001)
# self.assert_((abs(h - hkl[0]) < .001) & (abs(k - hkl[1]) < .001)
# & (abs(l - hkl[2]) < .001), msg)
# 2) specifying energy via hardware
settings.hardware.energy = c.energy
msg = ("wrong hkl calcualted for TestScenario=%s, "
"AngleTestScenario=%s, pos=%s):\n expected hkl=%f %f %f\n"
" returned hkl=%f %f %f " %
(s.name, c.tag, str(pos), hkl[0], hkl[1], hkl[2], h, k, l))
((h, k, l), params) = self.dc.angles_to_hkl(pos.totuple())
assert [h, k, l] == pytest.approx(hkl, abs=.001)
del params
def test_hkl_to_angles(self):
s = self.sess
c = self.calc
## setup session info
self.dc.newub(s.name)
self.dc.setlat(s.name, *s.lattice)
r = s.ref1
self.dc.addref([r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
r = s.ref2
self.dc.addref([r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
self.dc.calcub()
# check the ubcalculation is okay before continuing
# (useful to check for typos !)
mneq_(self.dc.ubcalc.UB,
matrix(s.umatrix) * matrix(s.bmatrix),
4,
note="wrong UB matrix after calculating U")
## setup calculation info
self.dc.hklmode(c.modeNumber)
# Set fixed parameters
if c.alpha != None:
self.dc.setpar('alpha', c.alpha)
if c.gamma != None:
self.dc.setpar('gamma', c.alpha)
# Test each hkl/position pair
for idx in range(len(c.hklList)):
(h, k, l) = c.hklList[idx]
expectedangles = \
self.geometry.internal_position_to_physical_angles(c.posList[idx])
(angles, params) = self.dc.hkl_to_angles(h, k, l, c.energy)
expectedAnglesStr = ("%f " * len(expectedangles)) % expectedangles
anglesString = ("%f " * len(angles)) % angles
namesString = (("%s " * len(self.hardware.get_axes_names())) %
self.hardware.get_axes_names())
note = ("wrong position calcualted for TestScenario=%s, "
"AngleTestScenario=%s, hkl=%f %f %f:\n"
" { %s }\n"
" expected pos=%s\n returned pos=%s " %
(s.name, c.tag, h, k, l, namesString, expectedAnglesStr,
anglesString))
mneq_(matrix([list(expectedangles)]),
matrix([list(angles)]),
2,
note=note)
del params
def testSimWithHklAndSixc(self):
dummyAxes = createDummyAxes(
['alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'])
dummySixcScannableGroup = ScannableGroup('sixcgrp', dummyAxes)
sixcdevice = DiffractometerScannableGroup(
'SixCircleGammaOnArmGeometry', self.dc, dummySixcScannableGroup)
hkldevice = Hkl('hkl', sixcdevice, self.dc)
with pytest.raises(TypeError):
sim()
with pytest.raises(TypeError):
sim(hkldevice)
with pytest.raises(TypeError):
sim(hkldevice, 1, 2, 3)
with pytest.raises(TypeError):
sim('not a proper scannable', 1)
with pytest.raises(TypeError):
sim(hkldevice, (1, 2, 'not a number'))
with pytest.raises(TypeError):
sim(hkldevice, 1)
with pytest.raises(ValueError):
sim(hkldevice, (1, 2, 3, 4))
s = self.sess
c = self.calc
# setup session info
self.dc.newub(s.name)
self.dc.setlat(s.name, *s.lattice)
r = s.ref1
self.dc.addref([r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
r = s.ref2
self.dc.addref([r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
self.dc.calcub()
# check the ubcalculation is okay before continuing
# (useful to check for typos!)
mneq_(self.dc.ubcalc.UB, (matrix(s.umatrix) * (matrix(s.bmatrix))),
4,
note="wrong UB matrix after calculating U")
self.hardware.energy = c.energy
# Test each hkl/position pair
for idx in range(len(c.hklList)):
hkl = c.hklList[idx]
pos = c.posList[idx].totuple()
sim(sixcdevice, pos)
sim(hkldevice, hkl)
def testCheckub(self):
## setup session info
s = self.sess
self.dc.newub(s.name)
self.dc.setlat(s.name, *s.lattice)
r = s.ref1
self.dc.addref([r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
r = s.ref2
self.dc.addref([r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
self.dc.calcub()
print "*** checkub ***"
print self.dc.checkub()
print "***************"
class BaseTestDiffractionCalculatorWithData(object):
def setSessionAndCalculation(self):
raise Exception("Abstract")
def setup_method(self):
self.geometry = SixCircleGammaOnArmGeometry()
self.hardware = DummyHardwareAdapter(
('alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'))
settings.hardware = self.hardware
settings.geometry = self.geometry
settings.ubcalc_persister = UbCalculationNonPersister()
from diffcalc.dc import dcvlieg as dc
reload(dc)
self.dc = dc
self.setSessionAndCalculation()
prepareRawInput([])
def setDataAndReturnObject(self, sessionScenario, calculationScenario):
self.sess = sessionScenario
self.calc = calculationScenario
return self
def test_angles_to_hkl(self):
with pytest.raises(DiffcalcException):
self.dc.angles_to_hkl((1, 2, 3, 4, 5, 6)) # no energy set
settings.hardware.energy = 10
with pytest.raises(DiffcalcException):
self.dc.angles_to_hkl((1, 2, 3, 4, 5, 6)) # no ub calculated
s = self.sess
c = self.calc
# setup session info
self.dc.newub(s.name)
self.dc.setlat(s.name, *s.lattice)
r = s.ref1
self.dc.addref(
[r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
r = s.ref2
self.dc.addref(
[r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
self.dc.calcub()
# check the ubcalculation is okay before continuing
# (useful to check for typos!)
mneq_(self.dc.ubcalc.UB,
matrix(s.umatrix) * matrix(s.bmatrix), 4,
note="wrong UB matrix after calculating U")
# Test each hkl/position pair
for idx in range(len(c.hklList)):
hkl = c.hklList[idx]
pos = c.posList[idx]
# 1) specifying energy explicitely
((h, k, l), params) = self.dc.angles_to_hkl(pos.totuple(), c.energy)
msg = ("wrong hkl calc for TestScenario=%s, AngleTestScenario"
"=%s, pos=%s):\n expected hkl=%f %f %f\n returned hkl="
"%f %f %f "
% (s.name, c.tag, str(pos), hkl[0], hkl[1], hkl[2], h, k, l)
)
assert [h, k, l] == pytest.approx(hkl, abs=.001)
# self.assert_((abs(h - hkl[0]) < .001) & (abs(k - hkl[1]) < .001)
# & (abs(l - hkl[2]) < .001), msg)
# 2) specifying energy via hardware
settings.hardware.energy = c.energy
msg = ("wrong hkl calcualted for TestScenario=%s, "
"AngleTestScenario=%s, pos=%s):\n expected hkl=%f %f %f\n"
" returned hkl=%f %f %f " %
(s.name, c.tag, str(pos), hkl[0], hkl[1], hkl[2], h, k, l))
((h, k, l), params) = self.dc.angles_to_hkl(pos.totuple())
assert [h, k, l] == pytest.approx(hkl, abs=.001)
del params
def test_hkl_to_angles(self):
s = self.sess
c = self.calc
## setup session info
self.dc.newub(s.name)
self.dc.setlat(s.name, *s.lattice)
r = s.ref1
self.dc.addref(
[r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
r = s.ref2
self.dc.addref(
[r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
self.dc.calcub()
# check the ubcalculation is okay before continuing
# (useful to check for typos !)
mneq_(self.dc.ubcalc.UB,
matrix(s.umatrix) * matrix(s.bmatrix), 4,
note="wrong UB matrix after calculating U")
## setup calculation info
self.dc.hklmode(c.modeNumber)
# Set fixed parameters
if c.alpha != None:
self.dc.setpar('alpha', c.alpha)
if c.gamma != None:
self.dc.setpar('gamma', c.alpha)
# Test each hkl/position pair
for idx in range(len(c.hklList)):
(h, k, l) = c.hklList[idx]
expectedangles = \
self.geometry.internal_position_to_physical_angles(c.posList[idx])
(angles, params) = self.dc.hkl_to_angles(h, k, l, c.energy)
expectedAnglesStr = ("%f " * len(expectedangles)) % expectedangles
anglesString = ("%f " * len(angles)) % angles
namesString = (("%s " * len(self.hardware.get_axes_names()))
% self.hardware.get_axes_names())
note = ("wrong position calcualted for TestScenario=%s, "
"AngleTestScenario=%s, hkl=%f %f %f:\n"
" { %s }\n"
" expected pos=%s\n returned pos=%s "
% (s.name, c.tag, h, k, l, namesString, expectedAnglesStr,
anglesString))
mneq_(matrix([list(expectedangles)]), matrix([list(angles)]), 2,
note=note)
del params
def testSimWithHklAndSixc(self):
dummyAxes = createDummyAxes(
['alpha', 'delta', 'gamma', 'omega', 'chi', 'phi'])
dummySixcScannableGroup = ScannableGroup('sixcgrp', dummyAxes)
sixcdevice = DiffractometerScannableGroup(
'SixCircleGammaOnArmGeometry', self.dc, dummySixcScannableGroup)
hkldevice = Hkl('hkl', sixcdevice, self.dc)
with pytest.raises(TypeError):
sim()
with pytest.raises(TypeError):
sim(hkldevice)
with pytest.raises(TypeError):
sim(hkldevice, 1, 2, 3)
with pytest.raises(TypeError):
sim('not a proper scannable', 1)
with pytest.raises(TypeError):
sim(hkldevice, (1, 2, 'not a number'))
with pytest.raises(TypeError):
sim(hkldevice, 1)
with pytest.raises(ValueError):
sim(hkldevice, (1, 2, 3, 4))
s = self.sess
c = self.calc
# setup session info
self.dc.newub(s.name)
self.dc.setlat(s.name, *s.lattice)
r = s.ref1
self.dc.addref(
[r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
r = s.ref2
self.dc.addref(
[r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
self.dc.calcub()
# check the ubcalculation is okay before continuing
# (useful to check for typos!)
mneq_(self.dc.ubcalc.UB,
(matrix(s.umatrix) * (matrix(s.bmatrix))),
4, note="wrong UB matrix after calculating U")
self.hardware.energy = c.energy
# Test each hkl/position pair
for idx in range(len(c.hklList)):
hkl = c.hklList[idx]
pos = c.posList[idx].totuple()
sim(sixcdevice, pos)
sim(hkldevice, hkl)
def testCheckub(self):
## setup session info
s = self.sess
self.dc.newub(s.name)
self.dc.setlat(s.name, *s.lattice)
r = s.ref1
self.dc.addref(
[r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
r = s.ref2
self.dc.addref(
[r.h, r.k, r.l], r.pos.totuple(), r.energy, r.tag)
self.dc.calcub()
print "*** checkub ***"
print self.dc.checkub()
print "***************"
def setup_method(self):
self.geometry = SixCircleGammaOnArmGeometry()