1 | """Element: functions for element types |
---|
2 | Copyright: 2008, Robert B. Von Dreele (Argonne National Laboratory) |
---|
3 | """ |
---|
4 | |
---|
5 | import wx |
---|
6 | import math |
---|
7 | import sys |
---|
8 | import os.path |
---|
9 | import wx.lib.colourselect as wscs |
---|
10 | import GSASIIpath |
---|
11 | |
---|
12 | def GetFormFactorCoeff(El): |
---|
13 | """Read form factor coefficients from atomdata.asc file |
---|
14 | @param El: element 1-2 character symbol case irrevelant |
---|
15 | @return: FormFactors: list of form factor dictionaries |
---|
16 | each dictionary is: |
---|
17 | 'Symbol':4 character element symbol with valence (e.g. 'NI+2') |
---|
18 | 'Z': atomic number |
---|
19 | 'fa': 4 A coefficients |
---|
20 | 'fb':4 B coefficients |
---|
21 | 'fc': C coefficient |
---|
22 | """ |
---|
23 | ElS = El.upper() |
---|
24 | ElS = ElS.rjust(2) |
---|
25 | filename = os.path.join(sys.path[0],'atmdata.dat') |
---|
26 | try: |
---|
27 | FFdata = open(filename,'Ur') |
---|
28 | except: |
---|
29 | wx.MessageBox(message="File atmdata.dat not found in directory %s" % sys.path[0], |
---|
30 | caption="No atmdata.dat file",style=wx.OK | wx.ICON_EXCLAMATION | wx.STAY_ON_TOP) |
---|
31 | sys.exit() |
---|
32 | S = '1' |
---|
33 | FormFactors = [] |
---|
34 | while S: |
---|
35 | S = FFdata.readline() |
---|
36 | if S[3:5] == ElS: |
---|
37 | if S[5:6] != '_': |
---|
38 | Z=int(S[:2]) |
---|
39 | Symbol = S[3:7].strip() |
---|
40 | S = S[12:] |
---|
41 | fa = (float(S[:7]),float(S[14:21]),float(S[28:35]),float(S[42:49])) |
---|
42 | fb = (float(S[7:14]),float(S[21:28]),float(S[35:42]),float(S[49:56])) |
---|
43 | FormFac = {'Symbol':Symbol,'Z':Z,'fa':fa,'fb':fb,'fc':float(S[56:63])} |
---|
44 | FormFactors.append(FormFac) |
---|
45 | FFdata.close() |
---|
46 | return FormFactors |
---|
47 | |
---|
48 | def GetAtomInfo(El): |
---|
49 | ElS = El.upper().rjust(2) |
---|
50 | filename = os.path.join(sys.path[0],'atmdata.dat') |
---|
51 | try: |
---|
52 | FFdata = open(filename,'Ur') |
---|
53 | except: |
---|
54 | wx.MessageBox(message="File atmdata.dat not found in directory %s" % sys.path[0], |
---|
55 | caption="No atmdata.dat file",style=wx.OK | wx.ICON_EXCLAMATION | wx.STAY_ON_TOP) |
---|
56 | sys.exit() |
---|
57 | S = '1' |
---|
58 | AtomInfo = {} |
---|
59 | Mass = [] |
---|
60 | while S: |
---|
61 | S = FFdata.readline() |
---|
62 | if S[3:5] == ElS: |
---|
63 | if S[5:6] == '_': |
---|
64 | if not Mass: #picks 1st one; natural abundance or 1st isotope |
---|
65 | Mass = float(S[10:19]) |
---|
66 | if S[5:9] == '_SIZ': |
---|
67 | Z=int(S[:2]) |
---|
68 | Symbol = S[3:5].strip() |
---|
69 | Drad = float(S[12:22]) |
---|
70 | Arad = float(S[22:32]) |
---|
71 | FFdata.close() |
---|
72 | AtomInfo={'Symbol':Symbol,'Mass':Mass,'Z':Z,'Drad':Drad,'Arad':Arad} |
---|
73 | return AtomInfo |
---|
74 | |
---|
75 | def GetXsectionCoeff(El): |
---|
76 | """Read atom orbital scattering cross sections for fprime calculations via Cromer-Lieberman algorithm |
---|
77 | @param El: 2 character element symbol |
---|
78 | @return: Orbs: list of orbitals each a dictionary with detailed orbital information used by FPcalc |
---|
79 | each dictionary is: |
---|
80 | 'OrbName': Orbital name read from file |
---|
81 | 'IfBe' 0/2 depending on orbital |
---|
82 | 'BindEn': binding energy |
---|
83 | 'BB': BindEn/0.02721 |
---|
84 | 'XSectIP': 5 cross section inflection points |
---|
85 | 'ElEterm': energy correction term |
---|
86 | 'SEdge': absorption edge for orbital |
---|
87 | 'Nval': 10/11 depending on IfBe |
---|
88 | 'LEner': 10/11 values of log(energy) |
---|
89 | 'LXSect': 10/11 values of log(cross section) |
---|
90 | """ |
---|
91 | AU = 2.80022e+7 |
---|
92 | C1 = 0.02721 |
---|
93 | ElS = El.upper() |
---|
94 | ElS = ElS.ljust(2) |
---|
95 | filename = os.path.join(sys.path[0],'Xsect.dat') |
---|
96 | try: |
---|
97 | xsec = open(filename,'Ur') |
---|
98 | except: |
---|
99 | wx.MessageBox(message="File Xsect.dat not found in directory %s" % sys.path[0], |
---|
100 | caption="No Xsect.dat file",style=wx.OK | wx.ICON_EXCLAMATION |wx.STAY_ON_TOP) |
---|
101 | sys.exit() |
---|
102 | S = '1' |
---|
103 | Orbs = [] |
---|
104 | while S: |
---|
105 | S = xsec.readline() |
---|
106 | if S[:2] == ElS: |
---|
107 | S = S[:-1]+xsec.readline()[:-1]+xsec.readline() |
---|
108 | OrbName = S[9:14] |
---|
109 | S = S[14:] |
---|
110 | IfBe = int(S[0]) |
---|
111 | S = S[1:] |
---|
112 | val = S.split() |
---|
113 | BindEn = float(val[0]) |
---|
114 | BB = BindEn/C1 |
---|
115 | Orb = {'OrbName':OrbName,'IfBe':IfBe,'BindEn':BindEn,'BB':BB} |
---|
116 | Energy = [] |
---|
117 | XSect = [] |
---|
118 | for i in range(11): |
---|
119 | Energy.append(float(val[2*i+1])) |
---|
120 | XSect.append(float(val[2*i+2])) |
---|
121 | XSecIP = [] |
---|
122 | for i in range(5): XSecIP.append(XSect[i+5]/AU) |
---|
123 | Orb['XSecIP'] = XSecIP |
---|
124 | if IfBe == 0: |
---|
125 | Orb['SEdge'] = XSect[10]/AU |
---|
126 | Nval = 11 |
---|
127 | else: |
---|
128 | Orb['ElEterm'] = XSect[10] |
---|
129 | del Energy[10] |
---|
130 | del XSect[10] |
---|
131 | Nval = 10 |
---|
132 | Orb['SEdge'] = 0.0 |
---|
133 | Orb['Nval'] = Nval |
---|
134 | D = dict(zip(Energy,XSect)) |
---|
135 | Energy.sort() |
---|
136 | X = [] |
---|
137 | for key in Energy: |
---|
138 | X.append(D[key]) |
---|
139 | XSect = X |
---|
140 | LEner = [] |
---|
141 | LXSect = [] |
---|
142 | for i in range(Nval): |
---|
143 | LEner.append(math.log(Energy[i])) |
---|
144 | if XSect[i] > 0.0: |
---|
145 | LXSect.append(math.log(XSect[i])) |
---|
146 | else: |
---|
147 | LXSect.append(0.0) |
---|
148 | Orb['LEner'] = LEner |
---|
149 | Orb['LXSect'] = LXSect |
---|
150 | Orbs.append(Orb) |
---|
151 | xsec.close() |
---|
152 | return Orbs |
---|
153 | |
---|
154 | def GetMagFormFacCoeff(El): |
---|
155 | """Read magnetic form factor data from atomdata.asc file |
---|
156 | @param El: 2 character element symbol |
---|
157 | @return: MagFormFactors: list of all magnetic form factors dictionaries for element El. |
---|
158 | each dictionary contains: |
---|
159 | 'Symbol':Symbol |
---|
160 | 'Z':Z |
---|
161 | 'mfa': 4 MA coefficients |
---|
162 | 'nfa': 4 NA coefficients |
---|
163 | 'mfb': 4 MB coefficients |
---|
164 | 'nfb': 4 NB coefficients |
---|
165 | 'mfc': MC coefficient |
---|
166 | 'nfc': NC coefficient |
---|
167 | """ |
---|
168 | ElS = El.upper() |
---|
169 | ElS = ElS.rjust(2) |
---|
170 | filename = os.path.join(sys.path[0],'atmdata.dat') |
---|
171 | try: |
---|
172 | FFdata = open(filename,'Ur') |
---|
173 | except: |
---|
174 | wx.MessageBox(message="File atmdata.dat not found in directory %s" % sys.path[0], |
---|
175 | caption="No atmdata.dat file",style=wx.OK | wx.ICON_EXCLAMATION |wx.STAY_ON_TOP) |
---|
176 | sys.exit() |
---|
177 | S = '1' |
---|
178 | MagFormFactors = [] |
---|
179 | while S: |
---|
180 | S = FFdata.readline() |
---|
181 | if S[3:5] == ElS: |
---|
182 | if S[8:9] == 'M': |
---|
183 | SN = FFdata.readline() #'N' is assumed to follow 'M' in Atomdata.asc |
---|
184 | Z=int(S[:2]) |
---|
185 | Symbol = S[3:7] |
---|
186 | S = S[12:] |
---|
187 | SN = SN[12:] |
---|
188 | mfa = (float(S[:7]),float(S[14:21]),float(S[28:35]),float(S[42:49])) |
---|
189 | mfb = (float(S[7:14]),float(S[21:28]),float(S[35:42]),float(S[49:56])) |
---|
190 | nfa = (float(SN[:7]),float(SN[14:21]),float(SN[28:35]),float(SN[42:49])) |
---|
191 | nfb = (float(SN[7:14]),float(SN[21:28]),float(SN[35:42]),float(SN[49:56])) |
---|
192 | FormFac = {'Symbol':Symbol,'Z':Z,'mfa':mfa,'nfa':nfa,'mfb':mfb,'nfb':nfb, |
---|
193 | 'mfc':float(S[56:63]),'nfc':float(SN[56:63])} |
---|
194 | MagFormFactors.append(FormFac) |
---|
195 | FFdata.close() |
---|
196 | return MagFormFactors |
---|
197 | |
---|
198 | def ScatFac(FormFac, SThL): |
---|
199 | """compute value of form factor |
---|
200 | @param FormFac: dictionary defined in GetFormFactorCoeff |
---|
201 | @param SThL: sin-theta/lambda |
---|
202 | @return: f: real part of form factor |
---|
203 | """ |
---|
204 | f = FormFac['fc'] |
---|
205 | fa = FormFac['fa'] |
---|
206 | fb = FormFac['fb'] |
---|
207 | for i in range(4): |
---|
208 | t = -fb[i]*SThL*SThL |
---|
209 | if t > -35.0: f += fa[i]*math.exp(t) |
---|
210 | return f |
---|
211 | |
---|
212 | def FPcalc(Orbs, KEv): |
---|
213 | """Compute real & imaginary resonant X-ray scattering factors |
---|
214 | @param Orbs: list of orbital dictionaries as defined in GetXsectionCoeff |
---|
215 | @param KEv: x-ray energy in keV |
---|
216 | @return: C: (f',f",mu): real, imaginary parts of resonant scattering & atomic absorption coeff. |
---|
217 | """ |
---|
218 | def Aitken(Orb, LKev): |
---|
219 | Nval = Orb['Nval'] |
---|
220 | j = Nval-1 |
---|
221 | LEner = Orb['LEner'] |
---|
222 | for i in range(Nval): |
---|
223 | if LEner[i] <= LKev: j = i |
---|
224 | if j > Nval-3: j= Nval-3 |
---|
225 | T = [0,0,0,0,0,0] |
---|
226 | LXSect = Orb['LXSect'] |
---|
227 | for i in range(3): |
---|
228 | T[i] = LXSect[i+j] |
---|
229 | T[i+3] = LEner[i+j]-LKev |
---|
230 | T[1] = (T[0]*T[4]-T[1]*T[3])/(LEner[j+1]-LEner[j]) |
---|
231 | T[2] = (T[0]*T[5]-T[2]*T[3])/(LEner[j+2]-LEner[j]) |
---|
232 | T[2] = (T[1]*T[5]-T[2]*T[4])/(LEner[j+2]-LEner[j+1]) |
---|
233 | C = T[2] |
---|
234 | return C |
---|
235 | |
---|
236 | def DGauss(Orb,CX,RX,ISig): |
---|
237 | ALG = (0.11846344252810,0.23931433524968,0.284444444444, |
---|
238 | 0.23931433524968,0.11846344252810) |
---|
239 | XLG = (0.04691007703067,0.23076534494716,0.5, |
---|
240 | 0.76923465505284,0.95308992296933) |
---|
241 | |
---|
242 | D = 0.0 |
---|
243 | B2 = Orb['BB']**2 |
---|
244 | R2 = RX**2 |
---|
245 | XSecIP = Orb['XSecIP'] |
---|
246 | for i in range(5): |
---|
247 | X = XLG[i] |
---|
248 | X2 = X**2 |
---|
249 | XS = XSecIP[i] |
---|
250 | if ISig == 0: |
---|
251 | S = BB*(XS*(B2/X2)-CX*R2)/(R2*X2-B2) |
---|
252 | elif ISig == 1: |
---|
253 | S = 0.5*BB*B2*XS/(math.sqrt(X)*(R2*X2-X*B2)) |
---|
254 | elif ISig == 2: |
---|
255 | T = X*X2*R2-B2/X |
---|
256 | S = 2.0*BB*(XS*B2/(T*X2**2)-(CX*R2/T)) |
---|
257 | else: |
---|
258 | S = BB*B2*(XS-Orb['SEdge']*X2)/(R2*X2**2-X2*B2) |
---|
259 | A = ALG[i] |
---|
260 | D += A*S |
---|
261 | return D |
---|
262 | |
---|
263 | AU = 2.80022e+7 |
---|
264 | C1 = 0.02721 |
---|
265 | C = 137.0367 |
---|
266 | FP = 0.0 |
---|
267 | FPP = 0.0 |
---|
268 | Mu = 0.0 |
---|
269 | LKev = math.log(KEv) |
---|
270 | RX = KEv/C1 |
---|
271 | if Orbs: |
---|
272 | for Orb in Orbs: |
---|
273 | CX = 0.0 |
---|
274 | BB = Orb['BB'] |
---|
275 | BindEn = Orb['BindEn'] |
---|
276 | if Orb['IfBe'] != 0: ElEterm = Orb['ElEterm'] |
---|
277 | if BindEn <= KEv: |
---|
278 | CX = math.exp(Aitken(Orb,LKev)) |
---|
279 | Mu += CX |
---|
280 | CX /= AU |
---|
281 | Corr = 0.0 |
---|
282 | if Orb['IfBe'] == 0 and BindEn >= KEv: |
---|
283 | CX = 0.0 |
---|
284 | FPI = DGauss(Orb,CX,RX,3) |
---|
285 | Corr = 0.5*Orb['SEdge']*BB**2*math.log((RX-BB)/(-RX-BB))/RX |
---|
286 | else: |
---|
287 | FPI = DGauss(Orb,CX,RX,Orb['IfBe']) |
---|
288 | if CX != 0.0: Corr = -0.5*CX*RX*math.log((RX+BB)/(RX-BB)) |
---|
289 | FPI = (FPI+Corr)*C/(2.0*math.pi**2) |
---|
290 | FPPI = C*CX*RX/(4.0*math.pi) |
---|
291 | FP += FPI |
---|
292 | FPP += FPPI |
---|
293 | FP -= ElEterm |
---|
294 | |
---|
295 | return (FP, FPP, Mu) |
---|
296 | |
---|
297 | |
---|
298 | class PickElement(wx.Dialog): |
---|
299 | "Makes periodic table widget for picking element - caller maintains element list" |
---|
300 | Elem=None |
---|
301 | def _init_ctrls(self, prnt): |
---|
302 | wx.Dialog.__init__(self, id=-1, name='PickElement', |
---|
303 | parent=prnt, pos=wx.DefaultPosition, |
---|
304 | style=wx.DEFAULT_DIALOG_STYLE, title='Pick Element') |
---|
305 | self.SetClientSize(wx.Size(770, 250)) |
---|
306 | |
---|
307 | REcolor = wx.Colour(128, 128, 255) |
---|
308 | Metcolor = wx.Colour(192, 192, 192) |
---|
309 | Noblecolor = wx.Colour(255, 128, 255) |
---|
310 | Alkcolor = wx.Colour(255, 255, 128) |
---|
311 | AlkEcolor = wx.Colour(255, 128, 0) |
---|
312 | SemMetcolor = wx.Colour(128, 255, 0) |
---|
313 | NonMetcolor = wx.Colour(0, 255, 255) |
---|
314 | White = wx.Colour(255, 255, 255) |
---|
315 | |
---|
316 | ElTable = [ |
---|
317 | (["H","H-1"], 0,0, "Hydrogen", White, 0.0000), |
---|
318 | (["He",], 17,0, "Helium", Noblecolor, 0.0000), |
---|
319 | (["Li","Li+1"], 0,1, "Lithium", Alkcolor, 0.0004), |
---|
320 | (["Be","Be+2"], 1,1, "Beryllium", AlkEcolor, 0.0006), |
---|
321 | (["B",], 2,1, "Boron", NonMetcolor, 0.0012), |
---|
322 | (["C",], 13,1, "Carbon", NonMetcolor, 0.0018), |
---|
323 | (["N",], 14,1, "Nitrogen", NonMetcolor, 0.0030), |
---|
324 | (["O","O-","O-2"], 15,1, "Oxygen", NonMetcolor, 0.0042), |
---|
325 | (["F","F-"], 16,1, "Fluorine", NonMetcolor, 0.0054), |
---|
326 | (["Ne",], 17,1, "Neon", Noblecolor, 0.0066), |
---|
327 | (["Na","Na+"], 0,2, "Sodium", Alkcolor, 0.0084), |
---|
328 | (["Mg","Mg+2"], 1,2, "Magnesium", AlkEcolor, 0.0110), |
---|
329 | (["Al","Al+3"], 2,2, "Aluminum", SemMetcolor, 0.0125), |
---|
330 | (["Si","Si+4"], 13,2, "Silicon", NonMetcolor, 0.0158), |
---|
331 | (["P",], 14,2, "Phosphorus", NonMetcolor, 0.0180), |
---|
332 | (["S",], 15,2, "Sulphur", NonMetcolor, 0.0210), |
---|
333 | (["Cl","Cl-1"], 16,2, "Chlorine", NonMetcolor, 0.0250), |
---|
334 | (["Ar",], 17,2, "Argon", Noblecolor, 0.0285), |
---|
335 | (["K","K+1"], 0,3, "Potassium", Alkcolor, 0.0320), |
---|
336 | (["Ca","Ca+2"], 1,3, "Calcium", AlkEcolor, 0.0362), |
---|
337 | (["Sc","Sc+3"], 2,3, "Scandium", Metcolor, 0.0410), |
---|
338 | (["Ti","Ti+2","Ti+3","Ti+4"], 3,3, "Titanium", Metcolor, 0.0460), |
---|
339 | (["V","V+2","V+3","V+5"], 4,3, "Vanadium", Metcolor, 0.0510), |
---|
340 | (["Cr","Cr+2","Cr+3"], 5,3, "Chromium", Metcolor, 0.0560), |
---|
341 | (["Mn","Mn+2","Mn+3","Mn+4"], 6,3, "Manganese", Metcolor, 0.0616), |
---|
342 | (["Fe","Fe+2","Fe3"], 7,3, "Iron", Metcolor, 0.0680), |
---|
343 | (["Co","Co+2","Co+3"], 8,3, "Cobalt", Metcolor, 0.0740), |
---|
344 | (["Ni","Ni+2","Ni+3"], 9,3, "Nickel", Metcolor, 0.0815), |
---|
345 | (["Cu","Cu+1","Cu+2"], 10,3, "Copper", Metcolor, 0.0878), |
---|
346 | (["Zn","Zn+2"], 11,3, "Zinc", Metcolor, 0.0960), |
---|
347 | (["Ga","Ga+3"], 12,3, "Gallium", SemMetcolor, 0.104), |
---|
348 | (["Ge","Ge+4"], 13,3, "Germanium", SemMetcolor, 0.114), |
---|
349 | (["As",], 14,3, "Arsenic", NonMetcolor, 0.120), |
---|
350 | (["Se",], 15,3, "Selenium", NonMetcolor, 0.132), |
---|
351 | (["Br","Br-1"], 16,3, "Bromine", NonMetcolor, 0.141), |
---|
352 | (["Kr",], 17,3, "Krypton", Noblecolor, 0.150), |
---|
353 | (["Rb","Rb+1"], 0,4, "Rubidium", Alkcolor, 0.159), |
---|
354 | (["Sr","Sr+2"], 1,4, "Strontium", AlkEcolor, 0.171), |
---|
355 | (["Y","Y+3"], 2,4, "Yittrium", Metcolor, 0.180), |
---|
356 | (["Zr","Zr+4"], 3,4, "Zirconium", Metcolor, 0.192), |
---|
357 | (["Nb","Nb+3","Nb+5"], 4,4, "Niobium", Metcolor, 0.204), |
---|
358 | (["Mo","Mo+3","Mo+5","Mo+6"], 5,4, "Molybdenium", Metcolor, 0.216), |
---|
359 | (["Tc",], 6,4, "Technetium", Metcolor, 0.228), |
---|
360 | (["Ru","Ru+3","Ru+4"], 7,4, "Ruthenium", Metcolor, 0.246), |
---|
361 | (["Rh","Rh+3","Rh+4"], 8,4, "Rhodium", Metcolor, 0.258), |
---|
362 | (["Pd","Pd+2","Pd+4"], 9,4, "Palladium", Metcolor, 0.270), |
---|
363 | (["Ag","Ag+1","Ag+2"], 10,4, "Silver", Metcolor, 0.285), |
---|
364 | (["Cd","Cd+2"], 11,4, "Cadmium", Metcolor, 0.300), |
---|
365 | (["In","In+3"], 12,4, "Indium", SemMetcolor, 0.318), |
---|
366 | (["Sn","Sn+2","Sn+4"], 13,4, "Tin", SemMetcolor, 0.330), |
---|
367 | (["Sb","Sb+3","Sb+5"], 14,4, "Antimony", SemMetcolor, 0.348), |
---|
368 | (["Te",], 15,4, "Tellurium", NonMetcolor, 0.363), |
---|
369 | (["I","I-1"], 16,4, "Iodine", NonMetcolor, 0.384), |
---|
370 | (["Xe",], 17,4, "Xenon", Noblecolor, 0.396), |
---|
371 | (["Cs","Cs+1"], 0,5, "Caesium", Alkcolor, 0.414), |
---|
372 | (["Ba","Ba+2"], 1,5, "Barium", AlkEcolor, 0.438), |
---|
373 | (["La","La+3"], 2,5, "Lanthanium", Metcolor, 0.456), |
---|
374 | (["Ce","Ce+3","Ce+4"], 3.5,6.5, "Cerium", REcolor, 0.474), |
---|
375 | (["Pr","Pr+3","Pr+4"], 4.5,6.5, "Praseodymium",REcolor, 0.492), |
---|
376 | (["Nd","Nd+3"], 5.5,6.5, "Neodymium", REcolor, 0.516), |
---|
377 | (["Pm","Pm+3"], 6.5,6.5, "Promethium", REcolor, 0.534), |
---|
378 | (["Sm","Sm+3"], 7.5,6.5, "Samarium", REcolor, 0.558), |
---|
379 | (["Eu","Eu+2","Eu+3"], 8.5,6.5, "Europium", REcolor, 0.582), |
---|
380 | (["Gd","Gd+3"], 9.5,6.5, "Gadolinium", REcolor, 0.610), |
---|
381 | (["Tb","Tb+3"], 10.5,6.5, "Terbium", REcolor, 0.624), |
---|
382 | (["Dy","Dy+3"], 11.5,6.5, "Dysprosium", REcolor, 0.648), |
---|
383 | (["Ho","Ho+3"], 12.5,6.5, "Holmium", REcolor, 0.672), |
---|
384 | (["Er","Er+3"], 13.5,6.5, "Erbium", REcolor, 0.696), |
---|
385 | (["Tm","Tm+3"], 14.5,6.5, "Thulium", REcolor, 0.723), |
---|
386 | (["Yb","Yb+2","Yb+3"], 15.5,6.5, "Ytterbium", REcolor, 0.750), |
---|
387 | (["Lu","Lu+3"], 16.5,6.5, "Lutetium", REcolor, 0.780), |
---|
388 | (["Hf","Hf+4"], 3,5, "Hafnium", Metcolor, 0.804), |
---|
389 | (["Ta","Ta+5"], 4,5, "Tantalum", Metcolor, 0.834), |
---|
390 | (["W","W+6"], 5,5, "Tungsten", Metcolor, 0.864), |
---|
391 | (["Re",], 6,5, "Rhenium", Metcolor, 0.900), |
---|
392 | (["Os","Os+4"], 7,5, "Osmium", Metcolor, 0.919), |
---|
393 | (["Ir","Ir+3","Ir+4"], 8,5, "Iridium", Metcolor, 0.948), |
---|
394 | (["Pt","Pt+2","Pt+4"], 9,5, "Platinium", Metcolor, 0.984), |
---|
395 | (["Au","Au+1","Au+3"], 10,5, "Gold", Metcolor, 1.014), |
---|
396 | (["Hg","Hg+1","Hg+2"], 11,5, "Mercury", Metcolor, 1.046), |
---|
397 | (["Tl","Tl+1","Tl+3"], 12,5, "Thallium", SemMetcolor, 1.080), |
---|
398 | (["Pb","Pb+2","Pb+4"], 13,5, "Lead", SemMetcolor, 1.116), |
---|
399 | (["Bi","Bi+3","Bi+5"], 14,5, "Bismuth", SemMetcolor, 1.149), |
---|
400 | (["Po",], 15,5, "Polonium", SemMetcolor, 1.189), |
---|
401 | (["At",], 16,5, "Astatine", NonMetcolor, 1.224), |
---|
402 | (["Rn",], 17,5, "Radon", Noblecolor, 1.260), |
---|
403 | (["Fr",], 0,6, "Francium", Alkcolor, 1.296), |
---|
404 | (["Ra","Ra+2"], 1,6, "Radium", AlkEcolor, 1.332), |
---|
405 | (["Ac","Ac+3"], 2,6, "Actinium", Metcolor, 1.374), |
---|
406 | (["Th","Th+4"], 3.5,7.5, "Thorium", REcolor, 1.416), |
---|
407 | (["Pa",], 4.5,7.5, "Protactinium",REcolor, 1.458), |
---|
408 | (["U","U+3","U+4","U+6"], 5.5,7.5, "Uranium", REcolor, 1.470), |
---|
409 | (["Np","Np+3","Np+4","Np+6"], 6.5,7.5, "Neptunium", REcolor, 1.536), |
---|
410 | (["Pu","Pu+3","Pu+4","Pu+6"], 7.5,7.5, "Plutonium", REcolor, 1.584), |
---|
411 | (["Am",], 8.5,7.5, "Americium", REcolor, 1.626), |
---|
412 | (["Cm",], 9.5,7.5, "Curium", REcolor, 1.669), |
---|
413 | (["Bk",], 10.5,7.5, "Berkelium", REcolor, 1.716), |
---|
414 | (["Cf",], 11.5,7.5, "Californium", REcolor, 1.764), |
---|
415 | (["Q","QA","QB","QC","QD"], 14.5,7.5, "Special form factor", REcolor, 0.000), |
---|
416 | ] |
---|
417 | |
---|
418 | |
---|
419 | i=0 |
---|
420 | for E in ElTable: |
---|
421 | PickElement.ElButton(self,name=E[0], |
---|
422 | pos=wx.Point(E[1]*40+25,E[2]*24+24),tip=E[3],color=E[4]) |
---|
423 | i+=1 |
---|
424 | |
---|
425 | def __init__(self, parent): |
---|
426 | self._init_ctrls(parent) |
---|
427 | |
---|
428 | def ElButton(self, name, pos, tip, color): |
---|
429 | Black = wx.Colour(0,0,0) |
---|
430 | El = wx.ComboBox(choices=name, parent=self, pos=pos, size=wx.Size(40,23), |
---|
431 | style=wx.CB_READONLY, value=name[0]) |
---|
432 | El.SetBackgroundColour(color) |
---|
433 | El.SetToolTipString(tip) |
---|
434 | El.Bind(wx.EVT_COMBOBOX, self.OnElButton) |
---|
435 | |
---|
436 | def OnElButton(self, event): |
---|
437 | El = event.GetEventObject().GetLabel() |
---|
438 | self.Elem = (El) |
---|
439 | self.EndModal(wx.ID_OK) |
---|
440 | |
---|
441 | class DeleteElement(wx.Dialog): |
---|
442 | "Delete element from selected set widget" |
---|
443 | def _init_ctrls(self, parent): |
---|
444 | l = len(DeleteElement.Elems)-1 |
---|
445 | wx.Dialog.__init__(self, id=-1, name='Delete', parent=parent, |
---|
446 | pos=wx.DefaultPosition, size=wx.Size(max(128,64+l*24), 87), |
---|
447 | style=wx.DEFAULT_DIALOG_STYLE, title='Delete Element') |
---|
448 | self.Show(True) |
---|
449 | self.SetAutoLayout(True) |
---|
450 | self.SetHelpText('Select element to delete') |
---|
451 | self.SetWindowVariant(wx.WINDOW_VARIANT_SMALL) |
---|
452 | |
---|
453 | i = 0 |
---|
454 | Elem = [] |
---|
455 | for Elem in DeleteElement.Elems: |
---|
456 | name = Elem[0].lower().capitalize() |
---|
457 | self.ElButton(id=-1,name=name,pos=wx.Point(16+i*24, 16)) |
---|
458 | i+=1 |
---|
459 | |
---|
460 | def __init__(self, parent): |
---|
461 | DeleteElement.Elems = parent.Elems |
---|
462 | DeleteElement.El = ' ' |
---|
463 | self._init_ctrls(parent) |
---|
464 | |
---|
465 | def ElButton(self, id, name, pos): |
---|
466 | White = wx.Colour(255, 255, 255) |
---|
467 | El = wscs.ColourSelect(label=name, parent=self, colour = White, |
---|
468 | pos=pos, size=wx.Size(24, 23), style=wx.RAISED_BORDER) |
---|
469 | El.Bind(wx.EVT_BUTTON, self.OnDeleteButton) |
---|
470 | |
---|
471 | def OnDeleteButton(self, event): |
---|
472 | DeleteElement.El=event.GetEventObject().GetLabel() |
---|
473 | self.EndModal(wx.ID_OK) |
---|
474 | |
---|
475 | def GetDeleteElement(self): |
---|
476 | return DeleteElement.El |
---|
477 | |
---|
478 | |
---|