203 lines
8.7 KiB
Python
203 lines
8.7 KiB
Python
###
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# Copyright 2008-2011 Diamond Light Source Ltd.
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# This file is part of Diffcalc.
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#
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# Diffcalc is free software: you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation, either version 3 of the License, or
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# (at your option) any later version.
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#
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# Diffcalc is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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#
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# You should have received a copy of the GNU General Public License
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# along with Diffcalc. If not, see <http://www.gnu.org/licenses/>.
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###
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from datetime import datetime
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from math import asin, sin, cos, atan2
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from diffcalc.ub.reflections import _Reflection
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from diffcalc.hkl.vlieg.geometry import VliegPosition
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from diffcalc.hkl.you.geometry import YouPosition
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from diffcalc.hkl.you.calc import sign
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from diffcalc.util import TORAD, TODEG
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class YouPositionScenario(YouPosition):
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"""Convert six-circle Vlieg diffractometer angles into 4S+2D You geometry"""
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def __init__(self, alpha=None, delta=None, gamma=None, omega=None,
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chi=None, phi=None):
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self.mu = alpha
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self.eta = omega
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self.chi = chi
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self.phi = phi
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self.unit = 'DEG'
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asin_delta = asin(sin(delta*TORAD) * cos(gamma*TORAD))*TODEG # Eq.(83)
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vals_delta = [asin_delta, 180. - asin_delta]
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idx, _ = min([(i, abs(delta - d)) for i, d in enumerate(vals_delta)], key=lambda x: x[1])
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self.delta = vals_delta[idx]
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sgn = sign(cos(self.delta * TORAD))
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self.nu = atan2(sgn*(cos(delta*TORAD)*cos(gamma*TORAD)*sin(alpha*TORAD) + cos(alpha*TORAD)*sin(gamma*TORAD)),
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sgn*(cos(delta*TORAD)*cos(gamma*TORAD)*cos(alpha*TORAD) - sin(alpha*TORAD)*sin(gamma*TORAD)))*TODEG # Eq.(84)
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class SessionScenario:
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"""
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A test scenario. The test case must have __name, lattice and bmatrix set
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and if umatrix is set then so must ref 1 and ref 2. Matrices should be 3*3
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python arrays of lists and ref1 and ref2 in the format (h, k, l, position,
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energy, tag)."""
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def __init__(self):
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self.name = None
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self.lattice = None
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self.bmatrix = None
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self.ref1 = None
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self.ref2 = None
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self.umatrix = None
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self.calculations = [] # CalculationScenarios
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def __str__(self):
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toReturn = "\nTestScenario:"
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toReturn += "\n name: " + self.name
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toReturn += "\n lattice:" + str(self.lattice)
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toReturn += "\n bmatrix:" + str(self.bmatrix)
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toReturn += "\n ref1:" + str(self.ref1)
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toReturn += "\n ref2:" + str(self.ref2)
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toReturn += "\n umatrix:" + str(self.umatrix)
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return toReturn
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class CalculationScenario:
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"""
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Used as part of a test scenario. A UB matrix appropriate for this
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calcaultion will have been calculated or loaded
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"""
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def __init__(self, tag, package, mode, energy, modeToTest, modeNumber):
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self.tag = tag
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self.package = package
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self.mode = mode
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self.energy = energy
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self.wavelength = 12.39842 / energy
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self.modeToTest = modeToTest
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self.modeNumber = modeNumber
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self.hklList = None # hkl triples
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self.posList = []
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self.paramList = []
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def sessions(P=VliegPosition):
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############################ SESSION0 ############################
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# From the dif_init.mat next to dif_dos.exe on Vlieg'session2 cd
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#session2 = SessionScenario()
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#session2.name = 'latt1'
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#session2.lattice = ([4.0004, 4.0004, 2.270000, 90, 90, 90])
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#session2.bmatrix = (((1.570639, 0, 0) ,(0.0, 1.570639, 0) ,
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# (0.0, 0.0, 2.767923)))
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#self.scenarios.append(session2)
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############################ SESSION1 ############################
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# From b16 on 27June2008 (From Chris Nicklin)
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session1 = SessionScenario()
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session1.name = "b16_270608"
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session1.time = datetime.now()
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session1.lattice = ((3.8401, 3.8401, 5.43072, 90, 90, 90))
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session1.bmatrix = (((1.636204, 0, 0), (0, 1.636204, 0), (0, 0, 1.156971)))
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session1.ref1 = _Reflection(1, 0, 1.0628,
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P(5.000, 22.790, 0.000, 1.552, 22.400, 14.255),
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10, 'ref1', session1.time)
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session1.ref2 = _Reflection(0, 1, 1.0628,
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P(5.000, 22.790, 0.000, 4.575, 24.275, 101.320),
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10, 'ref2', session1.time)
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session1.umatrix = ((0.997161, -0.062217, 0.042420),
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(0.062542, 0.998022, -0.006371),
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(-0.041940, 0.009006, 0.999080))
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session1.ref1calchkl = (1, 0, 1.0628) # Must match the guessed value!
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session1.ref2calchkl = (-0.0329, 1.0114, 1.04)
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############################ SESSION2 ############################
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# cubic crystal from bliss tutorial
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session2 = SessionScenario()
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session2.name = "cubic_from_bliss_tutorial"
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session2.time = datetime.now()
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session2.lattice = ((1.54, 1.54, 1.54, 90, 90, 90))
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session2.ref1 = _Reflection(1, 0, 0, P(0, 60, 0, 30, 0, 0),
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12.39842 / 1.54, 'ref1', session2.time)
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session2.ref2 = _Reflection(0, 1, 0, P(0, 60, 0, 30, 0, -90),
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12.39842 / 1.54, 'ref2', session2.time)
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session2.bmatrix = (((4.07999, 0, 0), (0, 4.07999, 0), (0, 0, 4.07999)))
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session2.umatrix = (((1, 0, 0), (0, -1, 0), (0, 0, -1)))
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session2.ref1calchkl = (1, 0, 0) # Must match the guessed value!
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session2.ref2calchkl = (0, 1, 0)
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# sixc-0a : fixed omega = 0
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c = CalculationScenario('sixc-0a', 'sixc', '0', 12.39842 / 1.54, '4cBeq', 1)
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c.alpha = 0
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c.gamma = 0
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c.w = 0
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#c.hklList=((0.7, 0.9, 1.3), (1,0,0), (0,1,0), (1, 1, 0))
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c.hklList = ((0.7, 0.9, 1.3),)
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c.posList.append(
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P(0.000000, 119.669750, 0.000000, 59.834875, -48.747500, 307.874983651098))
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#c.posList.append(P(0.000000, 60.000000, 0.000000, 30.000, 0.000000, 0.000000))
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#c.posList.append(P(0.000000, 60.000000, 0.000000, 30.000, 0.000000, -90.0000))
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#c.posList.append(P(0.000000, 90.000000, 0.000000, 45.000, 0.000000, -45.0000))
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session2.calculations.append(c)
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############################ SESSION3 ############################
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# AngleCalc scenarios from SPEC sixc. using crystal and alignment
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session3 = SessionScenario()
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session3.name = "spec_sixc_b16_270608"
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session3.time = datetime.now()
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session3.lattice = ((3.8401, 3.8401, 5.43072, 90, 90, 90))
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session3.bmatrix = (((1.636204, 0, 0), (0, 1.636204, 0), (0, 0, 1.156971)))
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session3.umatrix = ((0.997161, -0.062217, 0.042420),
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(0.062542, 0.998022, -0.006371),
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(-0.041940, 0.009006, 0.999080))
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session3.ref1 = _Reflection(1, 0, 1.0628,
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P(5.000, 22.790, 0.000, 1.552, 22.400, 14.255),
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12.39842 / 1.24, 'ref1', session3.time)
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session3.ref2 = _Reflection(0, 1, 1.0628,
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P(5.000, 22.790, 0.000, 4.575, 24.275, 101.320),
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12.39842 / 1.24, 'ref2', session3.time)
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session3.ref1calchkl = (1, 0, 1.0628)
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session3.ref2calchkl = (-0.0329, 1.0114, 1.04)
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# sixc-0a : fixed omega = 0
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ac = CalculationScenario('sixc-0a', 'sixc', '0', 12.39842 / 1.24, '4cBeq', 1)
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ac.alpha = 0
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ac.gamma = 0
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ac.w = 0
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### with 'omega_low':-90, 'omega_high':270, 'phi_low':-180, 'phi_high':180
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ac.hklList = []
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ac.hklList.append((0.7, 0.9, 1.3))
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ac.posList.append(P(0.0, 27.352179, 0.000000, 13.676090, 37.774500, 53.965500))
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ac.paramList.append({'Bin': 8.3284, 'Bout': 8.3284, 'rho': 36.5258,
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'eta': 0.1117, 'twotheta': 27.3557})
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ac.hklList.append((1, 0, 0))
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ac.posList.append(P(0., 18.580230, 0.000000, 9.290115, -2.403500, 3.589000))
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ac.paramList.append({'Bin': -0.3880, 'Bout': -0.3880, 'rho': -2.3721,
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'eta': -0.0089, 'twotheta': 18.5826})
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ac.hklList.append((0, 1, 0))
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ac.posList.append(P(0., 18.580230, 0.000000, 9.290115, 0.516000, 93.567000))
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ac.paramList.append({'Bin': 0.0833, 'Bout': 0.0833, 'rho': 0.5092,
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'eta': -0.0414, 'twotheta': 18.5826})
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ac.hklList.append((1, 1, 0))
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ac.posList.append(P(0., 26.394192, 0.000000, 13.197096, -1.334500, 48.602000))
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ac.paramList.append({'Bin': -0.3047, 'Bout': -0.3047, 'rho': -1.2992,
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'eta': -0.0351, 'twotheta': 26.3976})
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session3.calculations.append(ac)
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########################################################################
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return (session1, session2, session3)
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