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BM32ESRF committed Mar 6, 2023
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1 change: 1 addition & 0 deletions LaueTools/GUI/LaueSimulatorGUI.py
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Expand Up @@ -1555,6 +1555,7 @@ def OnSimulate(self, evt):
# simulation in class parametric_Grain_Dialog3

self.calib = [self.Det_distance, self.Xcen, self.Ycen, self.Xbet, self.Xgam]

data_res = MGS.dosimulation_parametric(list_param,
emax=self.emax,
emin=self.emin,
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399 changes: 42 additions & 357 deletions LaueTools/GUI/mosaic.py
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4 changes: 3 additions & 1 deletion LaueTools/IOLaueTools.py
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Expand Up @@ -451,6 +451,8 @@ def readCalibParametersInFile(openfile, Dict_to_update=None, guessCCDLabel=True)
ccdlabel = 'IMSTAR_bin2'
elif abs(ps-0.0252) <= 0.001:
ccdlabel = 'IMSTAR_bin1'
elif abs(ps-0.2) <= 0.001:
ccdlabel = 'Alban'


CCDcalib['CCDLabel'] = ccdlabel
Expand Down Expand Up @@ -825,7 +827,7 @@ def writefitfile(outputfilename, datatooutput, nb_of_indexedSpots,

if "UBB0" in dict_matrices:
footer += "UBB0 matrix in q= (UB B0) G* i.e. recip. basis vectors are columns "
footer += "in LT frame: astar = UBB0[0,:], bstar = UBB0[1,:], cstar = UBB0[2,:]. (abcstar as columns on xyzlab1, "
footer += "in LT frame: astar = UBB0[:,0], bstar = UBB0[:,1], cstar = UBB0[:,2]. (abcstar as columns on xyzlab1, "
footer += "xlab1 = ui, ui = unit vector along incident beam)\n"
footer += str(dict_matrices["UBB0"].round(decimals=8)) + "\n"

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2 changes: 1 addition & 1 deletion LaueTools/IOimagefile.py
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Expand Up @@ -781,7 +781,7 @@ def readCCDimage(filename, CCDLabel="MARCCD165", dirname=None, stackimageindex=-
if FABIO_EXISTS:
if CCDLabel in ('MARCCD165', "EDF", "EIGER_4M", "EIGER_1M","IMSTAR_bin2","IMSTAR_bin1",
"sCMOS", "sCMOS_fliplr", "sCMOS_fliplr_16M", "sCMOS_16M",
"Rayonix MX170-HS", 'psl_weiwei', 'ImageStar_dia_2021','ImageStar_dia_2021_2x2'):
"Rayonix MX170-HS", 'psl_weiwei', 'ImageStar_dia_2021','ImageStar_dia_2021_2x2', 'Alban'):

if verbose > 1:
print('----> Using fabio ... to open %s\n'%filename)
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9 changes: 7 additions & 2 deletions LaueTools/dict_LaueTools.py
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Expand Up @@ -35,10 +35,11 @@
"FeAl": ["FeAl", [5.871, 5.871, 5.871, 90, 90, 90], "fcc"],
"Fe2Ta": ["Fe2Ta", [4.83, 4.83, 0.788, 90, 90, 120], "no"],
"Si": ["Si", [5.4309, 5.4309, 5.4309, 90, 90, 90], "dia"],
"3H-SiC": ["3H-SiC", [4.3596, 4.3596, 4.3596, 90, 90, 90], "dia"], # zinc blende
"4H-SiC": ["4H-SiC", [3.073, 3.073, 10.053, 90, 90, 120], "wurtzite"], # wurtzite = 6H-SiC also
"3H-SiC": ["3H-SiC", [4.3596, 4.3596, 4.3596, 90, 90, 90], "dia"], # zinc blende SG 216
"4H-SiC": ["4H-SiC", [3.073, 3.073, 10.053, 90, 90, 120], "wurtzite"], # wurtzite = 6H-SiC also SG 186
"CdHgTe": ["CdHgTe", [6.46678, 6.46678, 6.46678, 90, 90, 90], "dia"],
"CdHgTe_fcc": ["CdHgTe_fcc", [6.46678, 6.46678, 6.46678, 90, 90, 90], "fcc"],
"Cr": ["Cr", [2.87, 2.87, 2.87, 90, 90, 90], "fcc"], # 229
"Ge": ["Ge", [5.6575, 5.6575, 5.6575, 90, 90, 90], "dia"],
"Getest": ["Getest", [5.6575, 5.6575, 5.6574, 90, 90, 90], "dia", ], # c is slightly lower
"Au": ["Au", [4.078, 4.078, 4.078, 90, 90, 90], "fcc"],
Expand All @@ -55,6 +56,7 @@
"CCDL1949": ["CCDL1949", [9.89, 17.85, 5.31, 90, 180 - 72.5, 90], "h+k=2n"],
"Crocidolite_small": ["Crocidolite_small", [9.76 / 3, 17.93 / 3, 5.35 / 3, 90, 103.6, 90], "no", ], # a= 9.811, b=18.013, c= 5.326A, beta=103,68°
"Hematite": ["Hematite", [5.03459, 5.03459, 13.7533, 90, 90, 120], "no", ], # extinction for h+k+l=3n and always les l=2n
"Mg":["Mg",[3.2095,3.2095,5.2104,90,90,120],"no"],
"Magnetite_fcc": ["Magnetite_fcc", [8.391, 8.391, 8.391, 90, 90, 90], "fcc", ], # GS 225 fcc extinction
"Magnetite": ["Magnetite", [8.391, 8.391, 8.391, 90, 90, 90], "dia"], # GS 227
"Magnetite_sc": ["Magnetite_sc", [8.391, 8.391, 8.391, 90, 90, 90], "no", ], # no extinction
Expand Down Expand Up @@ -126,6 +128,8 @@
"ZnCuOCl": ["ZnCuOCl", [6.839, 6.839, 14.08, 90.0, 90, 120.0], "SG166"],
"ZnCuOCl_all": ["ZnCuOCl_all", [6.839, 6.839, 14.08, 90.0, 90, 120.0], "no"],
"FePS3": ["FePS3", [5, 10, 7, 90, 107, 90], "no"],
"Zr": ["Zr", [3.24, 3.24, 5.17, 90, 90, 120], "no"], # 194
"Nb14W3O44": ["Nb14W3O44", [21.03,21.03,3.93,90, 90, 90], "h+k+l=2n"], #SG 82
}

dict_Materials_short = {
Expand Down Expand Up @@ -357,6 +361,7 @@ def readsinglelinedictfile(line):
"VHR_Feb13_rawtiff": ((2594, 2774), 0.031, 10000, "VHR_Feb13", 110, "uint16", " ", "tiff"),
"VHR_PSI": ((2615, 3891), 0.0312, 65000, "no", 4096, "uint16", "vhr at psi actually read by libtiff (variable header size and compressed data)", "tif"),
"VHR_DLS": ((3056, 3056), 0.0312, 65000, "no", 4096, "uint16", "vhr at dls actually read by libtiff (variable header size and compressed data)", "tif"),
"Alban": [(1504, 1499), 0.2, 65535, "no", -1, "uint16", "Alban de vaucorbeil detector australia", "tif"],
"PRINCETON": ((2048, 2048), 0.079, 57000, "no", 4096, "uint16", "ROPER Princeton Quadro 2048x2048 pixels converted from .spe to .mccd", "mccd"), # 2X2, saturation value depends on gain and DAC
"FRELON": ((2048, 2048), 0.048, 65000, "frelon2", 1024, "uint16", "FRELON camera 2048x2048 pixels, 2theta axis is horizontal (edf format)", "edf"),
"TIFF Format": (-1, -1, "", "", "", "" "CCD parameters read from tiff header", "tiff", ),
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38 changes: 31 additions & 7 deletions LaueTools/lauecore.py
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Expand Up @@ -660,6 +660,7 @@ def create_spot(pos_vec, miller, detectordistance, allattributes=False, pixelsiz
dim=(2048, 2048)):
r""" From reciprocal space position and 3 miller indices
create a spot instance (on top camera geometry)
warning: by default only 1 attribute: Qxyz vector
:param pos_vec: 3D vector
:type pos_vec: list of 3 float
Expand Down Expand Up @@ -713,6 +714,8 @@ def create_spot_np(Qxyz, miller, detectordistance, allattributes=False,
:return: spot instance
.. note:: spot.Qxyz is a vector expressed in lauetools frame
.. note:: spot pixel cam positions are not calculated here.
X along x-ray and Z towards CCD when CCD on top and y towards experimental hutch door
"""
Expand Down Expand Up @@ -759,7 +762,7 @@ def create_spot_4pi(pos_vec, miller, detectordistance, allattributes=0, pixelsiz


def create_spot_side_pos(pos_vec, miller, detectordistance,
allattributes=0,
allattributes=False,
pixelsize=165.0 / 2048,
dim=(2048, 2048)):
r""" From reciprocal space position and 3 miller indices
Expand All @@ -775,7 +778,7 @@ def create_spot_side_pos(pos_vec, miller, detectordistance,
+ spotty.Qxyz[1] ** 2
+ spotty.Qxyz[2] ** 2)

if not allattributes:
if allattributes:
X = (detectordistance * (spotty.Qxyz[0] + spotty.EwaldRadius) / spotty.Qxyz[1])
Y = detectordistance * (spotty.Qxyz[2]) / spotty.Qxyz[1]
# spotty.Xcam = X / pixelsize + dim[0] / 2
Expand Down Expand Up @@ -808,7 +811,7 @@ def create_spot_side_neg(pos_vec, miller, detectordistance, allattributes=0, pix
+ spotty.Qxyz[1] ** 2
+ spotty.Qxyz[2] ** 2)

if not allattributes:
if allattributes:
X = (-detectordistance * (spotty.Qxyz[0] + spotty.EwaldRadius) / spotty.Qxyz[1])
Y = detectordistance * (spotty.Qxyz[2]) / spotty.Qxyz[1]
spotty.Xcam = X / pixelsize + dim[0] / 2.0
Expand All @@ -826,6 +829,8 @@ def create_spot_front(pos_vec, miller, detectordistance, allattributes=0,
dim=(2048, 2048)):
r""" From reciprocal space position and 3 miller indices
create a spot on forward direction transmission geometry
.. note: at this step: crude Xcam Ycam spot attributes with ideal detector pointing towards sample
"""
# print "use create_spot_front"
spotty = spot(miller)
Expand Down Expand Up @@ -861,10 +866,13 @@ def create_spot_front(pos_vec, miller, detectordistance, allattributes=0,
return None


def create_spot_back(pos_vec, miller, detectordistance, allattributes=0,
def create_spot_back(pos_vec, miller, detectordistance, allattributes=False,
pixelsize=165.0 / 2048, dim=(2048, 2048)):
r""" From reciprocal space position and 3 miller indices
create a spot on backward directions i.e. back reflection geometry
.. note: at this step: crude Xcam Ycam spot attributes with ideal detector pointing towards sample
"""
spotty = spot(miller)
spotty.Qxyz = pos_vec
Expand All @@ -874,7 +882,7 @@ def create_spot_back(pos_vec, miller, detectordistance, allattributes=0,
abskx = math.fabs(spotty.Qxyz[0] + spotty.EwaldRadius)
normkout = math.sqrt(abskx ** 2 + spotty.Qxyz[1] ** 2 + spotty.Qxyz[2] ** 2)

if not allattributes:
if allattributes:
X = detectordistance * (spotty.Qxyz[1]) / abskx
Y = detectordistance * (spotty.Qxyz[2]) / abskx
spotty.Xcam = X / pixelsize + dim[0] / 2.0
Expand Down Expand Up @@ -1389,7 +1397,9 @@ def get2ThetaChi_geometry(oncam_vec, oncam_HKL, detectordistance=DEFAULT_DETECTO
kf_direction=DEFAULT_TOP_GEOMETRY):
r"""
computes list of spots instances from oncam_vec (q 3D vectors)
and oncam_HKL (miller indices 3D vectors)
and oncam_HKL (miller indices 3D vectors), with crude Xcam Ycam pixel positions for ideal plan detector
Warning: pixel X,Y peaks positions (Xcam and YCam) are roughly computed for perfect detector plane pointing towards sample. For kf_direction Z>0, pixel position is evaluated precisely later with a LaueGeomtry module's function calc_xycam_from_2thetachi()
:param oncam_vec: q vectors [qx,qy,qz] (corresponding to kf collected on camera)
:type oncam_vec: array with 3D elements (shape = (n,3))
Expand Down Expand Up @@ -1420,8 +1430,13 @@ def get2ThetaChi_geometry(oncam_vec, oncam_HKL, detectordistance=DEFAULT_DETECTO
if len(oncam_vec) != len(oncam_HKL):
raise ValueError("Wrong input for get2ThetaChi_geometry()")

COMPUTE_ALL_SPOTATTRIBUTES = False

if kf_direction in ('Y>0', 'Y>0'):
COMPUTE_ALL_SPOTATTRIBUTES = True

listspot = []
options_createspot = {"allattributes": 0, "pixelsize": pixelsize, "dim": dim}
options_createspot = {"allattributes": COMPUTE_ALL_SPOTATTRIBUTES, "pixelsize": pixelsize, "dim": dim}

dictcase = {"Z>0": create_spot, # top reflection geom
"Y>0": create_spot_side_pos, # side + reflection geom
Expand Down Expand Up @@ -1816,6 +1831,15 @@ def SimulateLaue(grain, emin, emax, detectorparameters, kf_direction=DEFAULT_TOP
pixelsize=pixelsize,
kf_direction=kf_direction, version=version)[:2]

print('posx, posy with calc_xycam_from2thetachi() ',posx[:5],posy[:5])

if kf_direction in ('Y>0', 'Y<0'):

posx = [spot.Xcam for spot in ListofSpots]
posy = [spot.Ycam for spot in ListofSpots]

print('posx, posy with Xcam and Ycam atttibutes',posx[:5],posy[:5])

return Twicetheta, Chi, Miller_ind, posx, posy, Energy


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24 changes: 14 additions & 10 deletions LaueTools/multigrainsSimulator.py
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Expand Up @@ -103,6 +103,15 @@ def dosimulation_parametric(_list_param, Transform_params=None, SelectGrains=Non
"""
print("\n\n********* Starting dosimulation_parametric *********\n\n")

# print('_list_param',_list_param)
# print('SelectGrains',SelectGrains)
# print('detectordistance',detectordistance)
# print('detectordiameter',detectordiameter)
# print('posCEN',posCEN)
# print('cameraAngles',cameraAngles)
# print('kf_direction',kf_direction)
# print('pixelsize',pixelsize)

# Number_ParentGrains parent grains
Number_ParentGrains = len(_list_param)

Expand Down Expand Up @@ -496,20 +505,15 @@ def dosimulation_parametric(_list_param, Transform_params=None, SelectGrains=Non

calib = [detectordistance, posCEN[0], posCEN[1], cameraAngles[0], cameraAngles[1]]

posx, posy = LTGeo.calc_xycam_from2thetachi(twicetheta, chi, calib,
pixelsize=pixelsize,
kf_direction=kf_direction)[:2]
# posx, posy, theta0 = LTGeo.calc_xycam_from2thetachi(twicetheta, chi, calib, pixelsize = self.pixelsize)
# posx, posy = LTGeo.calc_xycam_from2thetachi(twicetheta, chi, calib,
# pixelsize=pixelsize,
# kf_direction=kf_direction)[:2]
print('Y>0 2theta ', twicetheta[:5])

posx = [spot.Xcam for spot in Laue_spot_list[0]]
posy = [spot.Ycam for spot in Laue_spot_list[0]]

# vecRR = [
# spot.Qxyz for spot in Laue_spot_list[0]
# ] # uf_lab in JSM frame

# print "twicetheta",twicetheta
# print "2*th0",(2*theta0).tolist()
print('Y>0 posx ', posx[:5])

list_twicetheta.append(twicetheta)
list_chi.append(chi)
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