def main(GoniometerAxes, inputFile, mode, v1, v2, datum, beam, spgn=None):
global XOfileType
# The goniostat consists of axes e1 carrying e2 carrying e3
# (eg Omega, Kappa, Phi). GoniometerAxes = e1, e2, e3
# gnsdtm calculate D from datum and GoniometerAxes.
# D == Goniometer.tensor == datum matrix
Goniometer = ThreeAxisRotation2((0.,0.,0.), GoniometerAxes,
inversAxesOrder=0)
# DATUM definition in degree.
setDatum = tuple(datum) # in degree
Goniometer.setAngles(map(degree2radian,setDatum))
# MODE = 'CUSP' or 'MAIN'
VL = gnsmod(mode, beam, Goniometer)
# V1/V2
V1 = CrystalVector(v1, printPrecision=4)
V2 = CrystalVector(v2, printPrecision=4)
if "%s" % V1 != "%s" % V2:
desiredSetting = V1, V2
else:
print "ERROR: The two crystal aligned vector can't be identical!"
sys.exit(2)
if type(inputf[0]) == str:
gotcha = False
for parser in (DenzoParser, XDSParser, MosflmParser):
try:
XOparser = parser(inputf[0])
gotcha = True
except :
pass
if gotcha:
break
if not gotcha:
raise Exception, "Can't parse input orientation matrix file: %s" %\
inputf[0]
elif hasattr(inputf, "fileType"):
XOparser = inputf
if VERBOSE:
print "\n %s used to read input file: %s" % (XOparser.info, inputf[0])
XOfileType = XOparser.fileType
if not spgn:
spgn = XOparser.spaceGroupNumber
spg = XOparser.spaceGroupName
else:
spg = spg_num2symb[spgn]
pointGroup = SPGlib[spgn][-1]
if VERBOSE:
print "\n Space group symbol: %s, Number: %d, Point Group: %s" % \
(spg.upper(),spgn, pointGroup)
print ("\n Real cell: "+3*"%10.3f"+3*"%8.2f") % \
tuple(XOparser.cell)
print (" Reciprocal cell: "+3*"%10.6f"+3*"%8.2f") % \
tuple(XOparser.cell_r)
Bmos = BusingLevy(XOparser.cell_r)
# Umos = setting matrix at current datum
# Getting Mosflm XO
if XOparser.fileType == "Mosflm":
UBmos = XOparser.U * Bmos # whitout wavelength scaling
Umos = XOparser.U
# XOparser.UB = UBmos * wavelength
# Converting Denzo XO to Mosflm convention
elif XOparser.fileType == "Denzo":
UBmos = Qdnz2mos * XOparser.UB
Umos = (UBmos) * Bmos.inverse()
# Converting XDS XO to Mosflm convention
elif XOparser.fileType == "XDS":
UBmos = XOparser.UBxds_to_mos()/ XOparser.dict["wavelength"]
Umos = (UBmos) * Bmos.inverse()
is_orthogonal(Umos)
if VERBOSE:
printmat( Umos,'\n U', "%12.6f")
printmat( Bmos,'\n B', "%12.6f")
printmat( UBmos,'\n UB', "%12.6f")
Bm1t = Bmos.inverse().transpose()
orthogMatrices = {'rec':Bmos, 'dir':Bm1t}
# There are two ways to write the crystal orientation in mosflm:
# using the U matrix or the phi1, phi2, phi3 misseting angles (in degree).
# == gnspxg: decompose Umos into 3 "missetting" angles phi123
phi123r = ThreeAxisRotation2(Umos.mlist, inversAxesOrder=1).getAngles()
# keep only the first solution and convert it in degre.
phi123 = map_r2d(phi123r[0])
# This new Umos def - equivalent to the previous - is needed to
# stay exactly compatible with gonset.
# Umos2 = ThreeAxisRotation(phi123r[0], inversAxesOrder=1).tensor
# printmat(Umos2, 'Umos2')
# print "\nDiff Umos/Umos2 =======>> %8.1e" % diffMAT(Umos2,Umos)
# U0mos = zero-angle setting matrix
# [U] = [D] [U0] so [U0] = [D]**-1 [U]
U0mos = Goniometer.tensor.inverse() * Umos # == gnsszr
if VERBOSE:
print ("\n phixyz: "+3*"%8.2f"+"\n") % tuple(phi123)
now(XOparser.cell, Umos, U0mos, phi123, orthogMatrices, Goniometer,
beam, setDatum, desiredSetting)
PG_permutions = [[X,Y,Z]]
if _do_PG_permutations:
PG_permutions.extend(PGequiv[pointGroup])
datumSolutions = solve(desiredSetting, VL, orthogMatrices,
U0mos, Goniometer, PG_permutions)
# Ajouter la verification directement au moment du calcul
# Permutation of the UB matrix... (U matrix) only?
# How the permutation is handled for hexagonal.
#
n = 0
#if 0:
if _debug:
for newdatum in datumSolutions:
n += 1
Goniometer.setAngles(map(degree2radian, newdatum))
newUmos = Goniometer.tensor * U0mos
printmat(newUmos, "\nNew Umos matrix. Solution numb. %3d" % n,\
"%12.6f")
phi123 = ThreeAxisRotation2(newUmos.mlist,
inversAxesOrder=1).getAngles()
phi123 = map_r2d(phi123[0])
print ("\n phixyz: "+3*"%8.2f"+"\n") % tuple(phi123)
return datumSolutions
def main(GoniometerAxes, inputFile, mode, v1, v2, datum, beam, spgn=None):
global XOfileType
# The goniostat consists of axes e1 carrying e2 carrying e3
# (eg Omega, Kappa, Phi). GoniometerAxes = e1, e2, e3
# gnsdtm calculate D from datum and GoniometerAxes.
# D == Goniometer.tensor == datum matrix
Goniometer = ThreeAxisRotation2((0., 0., 0.),
GoniometerAxes,
inversAxesOrder=0)
# DATUM definition in degree.
setDatum = tuple(datum) # in degree
Goniometer.setAngles(map(degree2radian, setDatum))
# MODE = 'CUSP' or 'MAIN'
VL = gnsmod(mode, beam, Goniometer)
# V1/V2
V1 = CrystalVector(v1, printPrecision=4)
V2 = CrystalVector(v2, printPrecision=4)
if "%s" % V1 != "%s" % V2:
desiredSetting = V1, V2
else:
print "ERROR: The two crystal aligned vector can't be identical!"
sys.exit(2)
if type(inputf[0]) == str:
gotcha = False
for parser in (DenzoParser, XDSParser, MosflmParser):
try:
XOparser = parser(inputf[0])
gotcha = True
except:
pass
if gotcha:
break
if not gotcha:
raise Exception, "Can't parse input orientation matrix file: %s" %\
inputf[0]
elif hasattr(inputf, "fileType"):
XOparser = inputf
if VERBOSE:
print "\n %s used to read input file: %s" % (XOparser.info, inputf[0])
XOfileType = XOparser.fileType
if not spgn:
spgn = XOparser.spaceGroupNumber
spg = XOparser.spaceGroupName
else:
spg = spg_num2symb[spgn]
pointGroup = SPGlib[spgn][-1]
if VERBOSE:
print "\n Space group symbol: %s, Number: %d, Point Group: %s" % \
(spg.upper(),spgn, pointGroup)
print ("\n Real cell: "+3*"%10.3f"+3*"%8.2f") % \
tuple(XOparser.cell)
print (" Reciprocal cell: "+3*"%10.6f"+3*"%8.2f") % \
tuple(XOparser.cell_r)
Bmos = BusingLevy(XOparser.cell_r)
# Umos = setting matrix at current datum
# Getting Mosflm XO
if XOparser.fileType == "Mosflm":
UBmos = XOparser.U * Bmos # whitout wavelength scaling
Umos = XOparser.U
# XOparser.UB = UBmos * wavelength
# Converting Denzo XO to Mosflm convention
elif XOparser.fileType == "Denzo":
UBmos = Qdnz2mos * XOparser.UB
Umos = (UBmos) * Bmos.inverse()
# Converting XDS XO to Mosflm convention
elif XOparser.fileType == "XDS":
UBmos = XOparser.UBxds_to_mos() / XOparser.dict["wavelength"]
Umos = (UBmos) * Bmos.inverse()
is_orthogonal(Umos)
if VERBOSE:
printmat(Umos, '\n U', "%12.6f")
printmat(Bmos, '\n B', "%12.6f")
printmat(UBmos, '\n UB', "%12.6f")
Bm1t = Bmos.inverse().transpose()
orthogMatrices = {'rec': Bmos, 'dir': Bm1t}
# There are two ways to write the crystal orientation in mosflm:
# using the U matrix or the phi1, phi2, phi3 misseting angles (in degree).
# == gnspxg: decompose Umos into 3 "missetting" angles phi123
phi123r = ThreeAxisRotation2(Umos.mlist, inversAxesOrder=1).getAngles()
# keep only the first solution and convert it in degre.
phi123 = map_r2d(phi123r[0])
# This new Umos def - equivalent to the previous - is needed to
# stay exactly compatible with gonset.
# Umos2 = ThreeAxisRotation(phi123r[0], inversAxesOrder=1).tensor
# printmat(Umos2, 'Umos2')
# print "\nDiff Umos/Umos2 =======>> %8.1e" % diffMAT(Umos2,Umos)
# U0mos = zero-angle setting matrix
# [U] = [D] [U0] so [U0] = [D]**-1 [U]
U0mos = Goniometer.tensor.inverse() * Umos # == gnsszr
if VERBOSE:
print("\n phixyz: " + 3 * "%8.2f" + "\n") % tuple(phi123)
now(XOparser.cell, Umos, U0mos, phi123, orthogMatrices, Goniometer,
beam, setDatum, desiredSetting)
PG_permutions = [[X, Y, Z]]
if _do_PG_permutations:
PG_permutions.extend(PGequiv[pointGroup])
datumSolutions = solve(desiredSetting, VL, orthogMatrices, U0mos,
Goniometer, PG_permutions)
# Ajouter la verification directement au moment du calcul
# Permutation of the UB matrix... (U matrix) only?
# How the permutation is handled for hexagonal.
#
n = 0
#if 0:
if _debug:
for newdatum in datumSolutions:
n += 1
Goniometer.setAngles(map(degree2radian, newdatum))
newUmos = Goniometer.tensor * U0mos
printmat(newUmos, "\nNew Umos matrix. Solution numb. %3d" % n,\
"%12.6f")
phi123 = ThreeAxisRotation2(newUmos.mlist,
inversAxesOrder=1).getAngles()
phi123 = map_r2d(phi123[0])
print("\n phixyz: " + 3 * "%8.2f" + "\n") % tuple(phi123)
return datumSolutions
def solve(desiredSetting, VL, orthogMatrices, U0, Goniometer,
PG_permutions=[[X,Y,Z]]):
""" Solve for datum position
Uses:
VL Laboratory vectors to match
orthogMatrices Dict containing {'rec':Bm1t, 'dir':B}
desiredSetting List of the two vectors defining the desired setting
U0 Zero-angle setting matrix
PG_permutions Point group permutations
Return:
datumSolutions (list of datum solutions in degrees)
Local variables
U0m1 [U0]**-1
C base vectors in crystal frame
Cm1 [C]**-1
L base vectors in laboratory frame
SL L matrix with permuted signs
CU [C]**-1 [U0]**-1
"""
# Orthogonalize crystal vectors h -> yv
# YV crystal frame vectors defining desired setting (orthogonalized)
YV = []
for vi in 0, 1:
# if reciproc: B*vi.vector elif direct: B1mt*vi.vector
B = orthogMatrices[desiredSetting[vi].space]
YV.append(B*desiredSetting[vi])
# referential_permutations sign permutations for four permutations of
# parallel/antiparallel (rotation axis & beam)
# y1 // e1, y2 // beamVector; y1 anti// e1, y2 // beamVector
# y1 // e1, y2 anti// beamVector; y1 anti// e1, y2 anti// beamVector
referential_permutations = [ ex, ey, ez], \
[-ex, -ey, ez], \
[ ex, -ey, -ez], \
[-ex, ey, -ez]
# Construct orthogonal frame in crystal space defined by vectors
# y1 = yv(,1) and y2 = yv(,2). The base vectors form the COLUMNS
# of matrix C
# - 1st vector along YV1
# - 3rd vector perpendicular to YV1 & YV2
# - 2nd vector completes the RH set
C1 = YV[0].normalize()
C3 = YV[0].cross(YV[1]).normalize()
C2 = C3.cross(C1).normalize()
C = mat3(C1, C2, C3)
# Similarly, construct laboratory frame matrix defined by VL1, VL2
# 1st vector along VL1
# 3rd vector perpendicular to VL1 & VL2
# 2nd vector completes the RH set
L1 = VL[0].normalize()
L3 = VL[0].cross(VL[1]).normalize()
L2 = L3.cross(L1).normalize()
L = mat3(L1, L2, L3)
# The matrix which superimposes the two frames is L C**-1. This
# is then the orientation matrix DU, including the required datum
# position D. The datum matrix is then D = L C**-1 U**-1
# We need to consider four possible alignments & values of D,
# corresponding to y1 parallel & antiparallel to vl1, and y2
# parallel & antiparallel to vl2. To get these, we change
# the signs of l1 & l2, or l2 & l3, or both, as set out in array LS.
datumSolutions = []
independentSolution = []
# Loop four solutions for D, each with possibly two sets of goniostat
# angles
Cm1 = C.inverse()
B = orthogMatrices['rec']
UB0 = U0 * B
# Loop for introducing Point Group permutations:
for PG_operator in PG_permutions:
# We use the operator in reciprocal space so it need a transposition.
PG_operator = mat3T(PG_operator)
# printmat(B.dot(PG_operator),'B.dot(PG_operator)')
# The PG operator is applied on the UB0 matrix
U0perm = UB0 * PG_operator * B.inverse()
if _debug:
print
printmat(PG_operator, 'PG_operator', "%12.6f")
printmat(U0, 'U0', "%12.6f")
printmat(U0perm, 'U0perm', "%12.6f")
if not is_orthogonal(U0perm):
print "!!!!!!!!!!!!!!! ERROR: Improper U0perm matrice!!"
# CU = C**-1 . U**-1
CU = Cm1 * U0perm.inverse()
for referential_permut in referential_permutations:
SL = L * mat3T(referential_permut)
_DM = SL * CU
# angles: there are zero or two possible sets of goniostat angles
# which correspond to D, although one or both may be inaccessible
try:
_2s = ThreeAxisRotation2(_DM.mlist,
Goniometer.rotationAxes,
inversAxesOrder=0).getAngles()
twoSolutions = (_2s[0][2],_2s[0][1],_2s[0][0]), \
(_2s[1][2],_2s[1][1],_2s[1][0])
for oneSolution in twoSolutions:
solutionKey = "%6.2f%6.2f%6.2f" % tuple(oneSolution)
if solutionKey not in independentSolution:
independentSolution.append(solutionKey)
datumSolutions.append(map(radian2degree, oneSolution))
#print ">>>>>>>>>",solutionKey,"number ",
#print len(independentSolution)
else:
if _debug:
print ">>>>>>>>> Redundant solution"
except ValueError:
pass
return datumSolutions
def solve(desiredSetting,
VL,
orthogMatrices,
U0,
Goniometer,
PG_permutions=[[X, Y, Z]]):
""" Solve for datum position
Uses:
VL Laboratory vectors to match
orthogMatrices Dict containing {'rec':Bm1t, 'dir':B}
desiredSetting List of the two vectors defining the desired setting
U0 Zero-angle setting matrix
PG_permutions Point group permutations
Return:
datumSolutions (list of datum solutions in degrees)
Local variables
U0m1 [U0]**-1
C base vectors in crystal frame
Cm1 [C]**-1
L base vectors in laboratory frame
SL L matrix with permuted signs
CU [C]**-1 [U0]**-1
"""
# Orthogonalize crystal vectors h -> yv
# YV crystal frame vectors defining desired setting (orthogonalized)
YV = []
for vi in 0, 1:
# if reciproc: B*vi.vector elif direct: B1mt*vi.vector
B = orthogMatrices[desiredSetting[vi].space]
YV.append(B * desiredSetting[vi])
# referential_permutations sign permutations for four permutations of
# parallel/antiparallel (rotation axis & beam)
# y1 // e1, y2 // beamVector; y1 anti// e1, y2 // beamVector
# y1 // e1, y2 anti// beamVector; y1 anti// e1, y2 anti// beamVector
referential_permutations = [ ex, ey, ez], \
[-ex, -ey, ez], \
[ ex, -ey, -ez], \
[-ex, ey, -ez]
# Construct orthogonal frame in crystal space defined by vectors
# y1 = yv(,1) and y2 = yv(,2). The base vectors form the COLUMNS
# of matrix C
# - 1st vector along YV1
# - 3rd vector perpendicular to YV1 & YV2
# - 2nd vector completes the RH set
C1 = YV[0].normalize()
C3 = YV[0].cross(YV[1]).normalize()
C2 = C3.cross(C1).normalize()
C = mat3(C1, C2, C3)
# Similarly, construct laboratory frame matrix defined by VL1, VL2
# 1st vector along VL1
# 3rd vector perpendicular to VL1 & VL2
# 2nd vector completes the RH set
L1 = VL[0].normalize()
L3 = VL[0].cross(VL[1]).normalize()
L2 = L3.cross(L1).normalize()
L = mat3(L1, L2, L3)
# The matrix which superimposes the two frames is L C**-1. This
# is then the orientation matrix DU, including the required datum
# position D. The datum matrix is then D = L C**-1 U**-1
# We need to consider four possible alignments & values of D,
# corresponding to y1 parallel & antiparallel to vl1, and y2
# parallel & antiparallel to vl2. To get these, we change
# the signs of l1 & l2, or l2 & l3, or both, as set out in array LS.
datumSolutions = []
independentSolution = []
# Loop four solutions for D, each with possibly two sets of goniostat
# angles
Cm1 = C.inverse()
B = orthogMatrices['rec']
UB0 = U0 * B
# Loop for introducing Point Group permutations:
for PG_operator in PG_permutions:
# We use the operator in reciprocal space so it need a transposition.
PG_operator = mat3T(PG_operator)
# printmat(B.dot(PG_operator),'B.dot(PG_operator)')
# The PG operator is applied on the UB0 matrix
U0perm = UB0 * PG_operator * B.inverse()
if _debug:
print
printmat(PG_operator, 'PG_operator', "%12.6f")
printmat(U0, 'U0', "%12.6f")
printmat(U0perm, 'U0perm', "%12.6f")
if not is_orthogonal(U0perm):
print "!!!!!!!!!!!!!!! ERROR: Improper U0perm matrice!!"
# CU = C**-1 . U**-1
CU = Cm1 * U0perm.inverse()
for referential_permut in referential_permutations:
SL = L * mat3T(referential_permut)
_DM = SL * CU
# angles: there are zero or two possible sets of goniostat angles
# which correspond to D, although one or both may be inaccessible
try:
_2s = ThreeAxisRotation2(_DM.mlist,
Goniometer.rotationAxes,
inversAxesOrder=0).getAngles()
twoSolutions = (_2s[0][2],_2s[0][1],_2s[0][0]), \
(_2s[1][2],_2s[1][1],_2s[1][0])
for oneSolution in twoSolutions:
solutionKey = "%6.2f%6.2f%6.2f" % tuple(oneSolution)
if solutionKey not in independentSolution:
independentSolution.append(solutionKey)
datumSolutions.append(map(radian2degree, oneSolution))
#print ">>>>>>>>>",solutionKey,"number ",
#print len(independentSolution)
else:
if _debug:
print ">>>>>>>>> Redundant solution"
except ValueError:
pass
return datumSolutions
