Geant4 10.7.0
Toolkit for the simulation of the passage of particles through matter
Loading...
Searching...
No Matches
G4CrystalUnitCell.cc
Go to the documentation of this file.
1//
2// ********************************************************************
3// * License and Disclaimer *
4// * *
5// * The Geant4 software is copyright of the Copyright Holders of *
6// * the Geant4 Collaboration. It is provided under the terms and *
7// * conditions of the Geant4 Software License, included in the file *
8// * LICENSE and available at http://cern.ch/geant4/license . These *
9// * include a list of copyright holders. *
10// * *
11// * Neither the authors of this software system, nor their employing *
12// * institutes,nor the agencies providing financial support for this *
13// * work make any representation or warranty, express or implied, *
14// * regarding this software system or assume any liability for its *
15// * use. Please see the license in the file LICENSE and URL above *
16// * for the full disclaimer and the limitation of liability. *
17// * *
18// * This code implementation is the result of the scientific and *
19// * technical work of the GEANT4 collaboration. *
20// * By using, copying, modifying or distributing the software (or *
21// * any work based on the software) you agree to acknowledge its *
22// * use in resulting scientific publications, and indicate your *
23// * acceptance of all terms of the Geant4 Software license. *
24// ********************************************************************
25//
26//
27
28//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
29
30// 21-04-16, created by E.Bagli
31
32//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
33
34#include "G4CrystalUnitCell.hh"
35#include "G4PhysicalConstants.hh"
36#include <cmath>
37
38G4CrystalUnitCell::G4CrystalUnitCell(G4double sizeA,
39 G4double sizeB,
40 G4double sizeC,
41 G4double alpha,
42 G4double beta,
43 G4double gamma,
44 G4int spacegroup):
45theSpaceGroup(spacegroup),
46theSize(G4ThreeVector(sizeA,sizeB,sizeC)),
47theAngle(G4ThreeVector(alpha,beta,gamma))
48{
49
50 nullVec = G4ThreeVector(0.,0.,0.);
51 theUnitBasis[0] = CLHEP::HepXHat;
52 theUnitBasis[1] = CLHEP::HepYHat;
53 theUnitBasis[2] = CLHEP::HepZHat;
54
55 theRecUnitBasis[0] = CLHEP::HepXHat;
56 theRecUnitBasis[1] = CLHEP::HepYHat;
57 theRecUnitBasis[2] = CLHEP::HepZHat;
58
59 cosa=std::cos(alpha), cosb=std::cos(beta), cosg=std::cos(gamma);
60 sina=std::sin(alpha), sinb=std::sin(beta), sing=std::sin(gamma);
61
62 cosar = (cosb*cosg-cosa)/(sinb*sing);
63 cosbr = (cosa*cosg-cosb)/(sina*sing);
64 cosgr = (cosa*cosb-cosg)/(sina*sinb);
65
66 theVolume = ComputeCellVolume();
67 theRecVolume = 1. / theVolume;
68
69 theRecSize[0] = sizeB * sizeC * sina / theVolume;
70 theRecSize[1] = sizeC * sizeA * sinb / theVolume;
71 theRecSize[2] = sizeA * sizeB * sing / theVolume;
72
73 theRecAngle[0] = std::acos(cosar);
74 theRecAngle[1] = std::acos(cosbr);
75 theRecAngle[2] = std::acos(cosgr);
76
77 G4double x3,y3,z3;
78
79 switch (GetLatticeSystem(theSpaceGroup)) {
80 case Amorphous:
81 break;
82 case Cubic: // Cubic, C44 set
83 break;
84 case Tetragonal:
85 break;
86 case Orthorhombic:
87 break;
88 case Rhombohedral:
89 theUnitBasis[1].rotateZ(gamma-CLHEP::halfpi); // X-Y opening angle
90 // Z' axis computed by hand to get both opening angles right
91 // X'.Z' = cos(alpha), Y'.Z' = cos(beta), solve for Z' components
92 x3=cosa, y3=(cosb-cosa*cosg)/sing, z3=std::sqrt(1.-x3*x3-y3*y3);
93 theUnitBasis[2] = G4ThreeVector(x3, y3, z3).unit();
94 break;
95 case Monoclinic:
96 theUnitBasis[2].rotateX(beta-CLHEP::halfpi); // Z-Y opening angle
97 break;
98 case Triclinic:
99 theUnitBasis[1].rotateZ(gamma-CLHEP::halfpi); // X-Y opening angle
100 // Z' axis computed by hand to get both opening angles right
101 // X'.Z' = cos(alpha), Y'.Z' = cos(beta), solve for Z' components
102 x3=cosa, y3=(cosb-cosa*cosg)/sing, z3=std::sqrt(1.-x3*x3-y3*y3);
103 theUnitBasis[2] = G4ThreeVector(x3, y3, z3).unit();
104 break;
105 case Hexagonal: // Tetragonal, C16=0
106 theUnitBasis[1].rotateZ(30.*CLHEP::deg); // X-Y opening angle
107 break;
108 default:
109 break;
110 }
111
112 for(auto i:{0,1,2}){
113 theBasis[i] = theUnitBasis[i] * theSize[i];
114 theRecBasis[i] = theRecUnitBasis[i] * theRecSize[i];
115 }
116
117 // Initialize sgInfo
118 /* at first some initialization for SgInfo */
119 /*
120 const T_TabSgName *tsgn = NULL;
121
122 SgInfo.MaxList = 192;
123 SgInfo.ListSeitzMx = malloc( SgInfo.MaxList * sizeof(*SgInfo.ListSeitzMx) );
124
125 // no list info needed here
126 SgInfo.ListRotMxInfo = NULL;
127 tsgn = FindTabSgNameEntry(SchoenfliesSymbols[theSpaceGroup], 'A');
128
129 // initialize SgInfo struct
130 InitSgInfo( &SgInfo );
131 SgInfo.TabSgName = tsgn;
132 if ( tsgn ){
133 SgInfo.GenOption = 1;
134 }
135
136 ParseHallSymbol( SchoenfliesSymbols[theSpaceGroup], &SgInfo );
137 CompleteSgInfo( &SgInfo );
138 Set_si( &SgInfo );
139 */
140
141}
142
143//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
144
145G4CrystalUnitCell::~G4CrystalUnitCell(){;}
146
147//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
148
149theLatticeSystemType G4CrystalUnitCell::GetLatticeSystem(G4int aGroup){
150
151 if( aGroup >= 1 && aGroup <= 2 ) {return Triclinic;}
152 else if(aGroup >= 3 && aGroup <= 15 ) {return Monoclinic;}
153 else if(aGroup >= 16 && aGroup <= 74 ) {return Orthorhombic;}
154 else if(aGroup >= 75 && aGroup <= 142) {return Tetragonal;}
155 else if(aGroup == 146 || aGroup == 148 ||
156 aGroup == 155 || aGroup == 160 ||
157 aGroup == 161 || aGroup == 166 ||
158 aGroup == 167) {return Rhombohedral;}
159 else if(aGroup >= 143 && aGroup <= 167) {return Hexagonal;}
160 else if(aGroup >= 168 && aGroup <= 194) {return Hexagonal;}
161 else if(aGroup >= 195 && aGroup <= 230) {return Cubic;}
162
163 return Amorphous;
164}
165
166//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
167/*
168theBravaisLatticeType G4CrystalUnitCell::GetBravaisLattice(G4int aGroup){
169 ;
170}
171*/
172//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
173
174const G4ThreeVector& G4CrystalUnitCell::GetUnitBasis(G4int idx) const {
175 return (idx>=0 && idx<3 ? theUnitBasis[idx] : nullVec);
176}
177
178//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
179
180const G4ThreeVector& G4CrystalUnitCell::GetBasis(G4int idx) const {
181 return (idx>=0 && idx<3 ? theBasis[idx] : nullVec);
182}
183
184//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
185
186const G4ThreeVector& G4CrystalUnitCell::GetRecUnitBasis(G4int idx) const {
187 return (idx>=0 && idx<3 ? theRecUnitBasis[idx] : nullVec);
188}
189
190//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
191
192const G4ThreeVector& G4CrystalUnitCell::GetRecBasis(G4int idx) const {
193 return (idx>=0 && idx<3 ? theRecBasis[idx] : nullVec);
194}
195
196//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
197
198G4ThreeVector G4CrystalUnitCell::GetUnitBasisTrigonal(){
199 // Z' axis computed by hand to get both opening angles right
200 // X'.Z' = cos(alpha), Y'.Z' = cos(beta), solve for Z' components
201 G4double x3=cosa, y3=(cosb-cosa*cosg)/sing, z3=std::sqrt(1.-x3*x3-y3*y3);
202 return G4ThreeVector(x3, y3, z3).unit();
203}
204
205//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
206
207G4bool G4CrystalUnitCell::FillAtomicUnitPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout){
208 // Just for testing the infrastructure
209 G4ThreeVector aaa = pos;
210 vecout.push_back(aaa);
211 vecout.push_back(G4ThreeVector(2.,5.,3.));
212 return true;
213}
214
215//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
216
217G4bool G4CrystalUnitCell::FillAtomicPos(G4ThreeVector& posin, std::vector<G4ThreeVector>& vecout){
218 FillAtomicUnitPos(posin,vecout);
219 for(auto &vec:vecout){
220 vec.setX(vec.x()*theSize[0]);
221 vec.setY(vec.y()*theSize[1]);
222 vec.setZ(vec.z()*theSize[2]);
223 }
224 return true;
225}
226
227//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
228
229G4bool G4CrystalUnitCell::FillElReduced(G4double Cij[6][6]) {
230 switch (GetLatticeSystem()) {
231 case Amorphous:
232 return FillAmorphous(Cij);
233 break;
234 case Cubic: // Cubic, C44 set
235 return FillCubic(Cij);
236 break;
237 case Tetragonal:
238 return FillTetragonal(Cij);
239 break;
240 case Orthorhombic:
241 return FillOrthorhombic(Cij);
242 break;
243 case Rhombohedral:
244 return FillRhombohedral(Cij);
245 break;
246 case Monoclinic:
247 return FillMonoclinic(Cij);
248 break;
249 case Triclinic:
250 return FillTriclinic(Cij);
251 break;
252 case Hexagonal: // Tetragonal, C16=0
253 return FillHexagonal(Cij);
254 break;
255 default:
256 break;
257 }
258
259 return false;
260}
261
262//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
263
264G4bool G4CrystalUnitCell::FillAmorphous(G4double Cij[6][6]) const {
265 Cij[3][3] = 0.5*(Cij[0][0]-Cij[0][1]);
266 return true;
267}
268
269//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
270
271G4bool G4CrystalUnitCell::FillCubic(G4double Cij[6][6]) const {
272 G4double C11=Cij[0][0], C12=Cij[0][1], C44=Cij[3][3];
273
274 for (size_t i=0; i<6; i++) {
275 for (size_t j=i; j<6; j++) {
276 if (i<3 && j<3) Cij[i][j] = (i==j) ? C11 : C12;
277 else if (i==j && i>=3) Cij[i][i] = C44;
278 else Cij[i][j] = 0.;
279 }
280 }
281
282 ReflectElReduced(Cij);
283
284 return (C11!=0. && C12!=0. && C44!=0.);
285}
286
287//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
288
289G4bool G4CrystalUnitCell::FillTetragonal(G4double Cij[6][6]) const {
290 G4double C11=Cij[0][0], C12=Cij[0][1], C13=Cij[0][2], C16=Cij[0][5];
291 G4double C33=Cij[2][2], C44=Cij[3][3], C66=Cij[5][5];
292
293 Cij[1][1] = C11; // Copy small number of individual elements
294 Cij[1][2] = C13;
295 Cij[1][5] = -C16;
296 Cij[4][4] = C44;
297
298 ReflectElReduced(Cij);
299
300 // NOTE: Do not test for C16 != 0., to allow calling from Hexagonal
301 return (C11!=0. && C12!=0. && C13!=0. && C33!=0. && C44!=0. && C66!=0.);
302}
303
304//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
305
306G4bool G4CrystalUnitCell::FillOrthorhombic(G4double Cij[6][6]) const {
307 // No degenerate elements; just check for all non-zero
308 ReflectElReduced(Cij);
309
310 G4bool good = true;
311 for (size_t i=0; i<6; i++) {
312 for (size_t j=i+1; j<3; j++)
313 good &= (Cij[i][j] != 0);
314 }
315
316 return good;
317}
318
319//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
320
321G4bool G4CrystalUnitCell::FillRhombohedral(G4double Cij[6][6]) const {
322 G4double C11=Cij[0][0], C12=Cij[0][1], C13=Cij[0][2], C14=Cij[0][3];
323 G4double C15=Cij[0][4], C33=Cij[2][2], C44=Cij[3][3], C66=0.5*(C11-C12);
324
325 Cij[1][1] = C11; // Copy small number of individual elements
326 Cij[1][2] = C13;
327 Cij[1][3] = -C14;
328 Cij[1][4] = -C15;
329 Cij[3][5] = -C15;
330 Cij[4][4] = C44;
331 Cij[4][5] = C14;
332
333 // NOTE: C15 may be zero (c.f. rhombohedral(I) vs. (II))
334 return (C11!=0 && C12!=0 && C13!=0 && C14!=0. &&
335 C33!=0. && C44!=0. && C66!=0.);
336}
337
338//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
339
340G4bool G4CrystalUnitCell::FillMonoclinic(G4double Cij[6][6]) const {
341 // The monoclinic matrix has 13 independent elements with no degeneracies
342 // Sanity condition is same as orthorhombic, plus C45, C(1,2,3)6
343
344 return (FillOrthorhombic(Cij) && Cij[0][5]!=0. && Cij[1][5]!=0. &&
345 Cij[2][5] != 0. && Cij[3][4]!=0.);
346}
347
348//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
349
350G4bool G4CrystalUnitCell::FillTriclinic(G4double Cij[6][6]) const {
351 // The triclinic matrix has the entire upper half filled (21 elements)
352
353 ReflectElReduced(Cij);
354
355 G4bool good = true;
356 for (size_t i=0; i<6; i++) {
357 for (size_t j=i; j<6; j++) good &= (Cij[i][j] != 0);
358 }
359
360 return good;
361}
362
363
364//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
365
366G4bool G4CrystalUnitCell::FillHexagonal(G4double Cij[6][6]) const {
367 Cij[0][5] = 0.;
368 Cij[4][5] = 0.5*(Cij[0][0] - Cij[0][1]);
369 return true;
370}
371
372
373//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
374
375G4bool G4CrystalUnitCell::ReflectElReduced(G4double Cij[6][6]) const {
376 for (size_t i=1; i<6; i++) {
377 for (size_t j=i+1; j<6; j++) {
378 Cij[j][i] = Cij[i][j];
379 }
380 }
381 return true;
382}
383
384//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
385
386G4double G4CrystalUnitCell::ComputeCellVolume(){
387 G4double a = theSize[0], b = theSize[1], c = theSize[2];
388
389 switch(GetLatticeSystem())
390 {
391 case Amorphous:
392 return 0.;
393 break;
394 case Cubic:
395 return a * a * a;
396 break;
397 case Tetragonal:
398 return a * a * c;
399 break;
400 case Orthorhombic:
401 return a * b * c;
402 break;
403 case Rhombohedral:
404 return a*a*a*std::sqrt(1.-3.*cosa*cosa+2.*cosa*cosa*cosa);
405 break;
406 case Monoclinic:
407 return a*b*c*sinb;
408 break;
409 case Triclinic:
410 return a*b*c*std::sqrt(1.-cosa*cosa-cosb*cosb-cosg*cosg*2.*cosa*cosb*cosg);
411 break;
412 case Hexagonal:
413 return std::sqrt(3.0)/2.*a*a*c;
414 break;
415 default:
416 break;
417 }
418
419 return 0.;
420}
421
422//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
423
424G4double G4CrystalUnitCell::GetIntSp2(G4int h,
425 G4int k,
426 G4int l){
427
428 /* Reference:
429 Table 2.4, pag. 65
430
431 @Inbook{Ladd2003,
432 author="Ladd, Mark and Palmer, Rex",
433 title="Lattices and Space-Group Theory",
434 bookTitle="Structure Determination by X-ray Crystallography",
435 year="2003",
436 publisher="Springer US",
437 address="Boston, MA",
438 pages="51--116",
439 isbn="978-1-4615-0101-5",
440 doi="10.1007/978-1-4615-0101-5_2",
441 url="http://dx.doi.org/10.1007/978-1-4615-0101-5_2"
442 }
443 */
444
445 G4double a = theSize[0], b = theSize[1], c = theSize[2];
446 G4double a2 = a*a, b2 = b*b, c2 = c*c;
447 G4double h2 = h*h, k2 = k*k, l2 = l*l;
448
449 G4double cos2a,sin2a,sin2b;
450 G4double R,T;
451
452 switch(GetLatticeSystem())
453 {
454 case Amorphous:
455 return 0.;
456 break;
457 case Cubic:
458 return a2 / ( h2+k2+l2 );
459 break;
460 case Tetragonal:
461 return 1.0 / ( (h2 + k2)/a2 + l2/c2 );
462 break;
463 case Orthorhombic:
464 return 1.0 / ( h2/a2 + k2/b2 + l2/c2 );
465 break;
466 case Rhombohedral:
467 cos2a=cosa*cosa; sin2a=sina*sina;
468 T = h2+k2+l2+2.*(h*k+k*l+h*l) * ((cos2a-cosa)/sin2a);
469 R = sin2a / (1. - 3*cos2a + 2.*cos2a*cosa);
470 return a*a / (T*R);
471 break;
472 case Monoclinic:
473 sin2b=sinb*sinb;
474 return 1./(1./sin2b * (h2/a2+l2/c2-2*h*l*cosb/(a*c)) + k2/b2);
475 break;
476 case Triclinic:
477 return 1./GetRecIntSp2(h,k,l);
478 break;
479 case Hexagonal:
480 return 1. / ( (4.*(h2+k2+h*k) / (3.*a2)) + l2/c2 );
481 break;
482 default:
483 break;
484 }
485
486 return 0.;
487}
488
489//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
490
491G4double G4CrystalUnitCell::GetRecIntSp2(G4int h,
492 G4int k,
493 G4int l){
494 /* Reference:
495 Table 2.4, pag. 65
496
497 @Inbook{Ladd2003,
498 author="Ladd, Mark and Palmer, Rex",
499 title="Lattices and Space-Group Theory",
500 bookTitle="Structure Determination by X-ray Crystallography",
501 year="2003",
502 publisher="Springer US",
503 address="Boston, MA",
504 pages="51--116",
505 isbn="978-1-4615-0101-5",
506 doi="10.1007/978-1-4615-0101-5_2",
507 url="http://dx.doi.org/10.1007/978-1-4615-0101-5_2"
508 }
509 */
510
511 G4double a = theRecSize[0], b = theRecSize[1], c = theRecSize[2];
512 G4double a2 = a*a, b2 = b*b, c2 = c*c;
513 G4double h2 = h*h, k2 = k*k, l2 = l*l;
514
515 switch(GetLatticeSystem())
516 {
517 case Amorphous:
518 return 0.;
519 break;
520 case Cubic:
521 return a2 * (h2+k2+l2);
522 break;
523 case Tetragonal:
524 return (h2+k2)*a2 + l2*c2 ;
525 break;
526 case Orthorhombic:
527 return h2*a2 + k2+b2 + h2*c2;
528 break;
529 case Rhombohedral:
530 return (h2+k2+l2+2.*(h*k+k*l+h*l) * cosar)*a2;
531 break;
532 case Monoclinic:
533 return h2*a2+k2*b2+l2*c2+2.*h*l*a*c*cosbr;
534 break;
535 case Triclinic:
536 return h2*a2+k2*b2+l2*c2+2.*k*l*b*c*cosar+2.*l*h*c*a*cosbr+2.*h*k*a*b*cosgr;
537 break;
538 case Hexagonal:
539 return (h2+k2+h*k)*a2 + l2*c2;
540 break;
541 default:
542 break;
543 }
544
545 return 0.;
546}
547
548//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
549
550G4double G4CrystalUnitCell::GetIntCosAng(G4int h1,
551 G4int k1,
552 G4int l1,
553 G4int h2,
554 G4int k2,
555 G4int l2){
556
557 /* Reference:
558 Table 2.4, pag. 65
559
560 @Inbook{Kelly2012,
561 author="Anthony A. Kelly and Kevin M. Knowles",
562 title="Appendix 3 Interplanar Spacings and Interplanar Angles",
563 bookTitle="Crystallography and Crystal Defects, 2nd Edition",
564 year="2012",
565 publisher="John Wiley & Sons, Ltd.",
566 isbn="978-0-470-75014-8",
567 doi="10.1002/9781119961468",
568 url="http://onlinelibrary.wiley.com/book/10.1002/9781119961468"
569 }
570 */
571
572 G4double a = theRecSize[0], b = theRecSize[1], c = theRecSize[2];
573 G4double a2 = a*a, b2 = b*b, c2 = c*c;
574 G4double dsp1dsp2;
575 switch(GetLatticeSystem())
576 {
577 case Amorphous:
578 return 0.;
579 break;
580 case Cubic:
581 return (h1*h2 + k1*k2 + l1+l2) / (std::sqrt(h1*h1 + k1*k1 + l1*l1) * std::sqrt(h2*h2 + k2*k2 + l2*l2));
582 break;
583 case Tetragonal:
584 dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
585 return 0. ;
586 break;
587 case Orthorhombic:
588 dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
589 return dsp1dsp2 * (h1*h2*a2 + k1*k2*a2 + l1*l2*c2);
590 break;
591 case Rhombohedral:
592 dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
593 return dsp1dsp2 * (h1*h2*a2 + k1*k2*b2 + l1*l2*c2+
594 (k1*l2+k2*l1)*b*c*cosar+
595 (h1*l2+h2*l1)*a*c*cosbr+
596 (h1*k2+h2*k1)*a*b*cosgr);
597 break;
598 case Monoclinic:
599 dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
600 return dsp1dsp2 * (h1*h2*a2 + k1*k2*b2 + l1*l2*c2+
601 (k1*l2+k2*l1)*b*c*cosar+
602 (h1*l2+h2*l1)*a*c*cosbr+
603 (h1*k2+h2*k1)*a*b*cosgr);
604 break;
605 case Triclinic:
606 dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
607 return dsp1dsp2 * (h1*h2*a2 + k1*k2*b2 + l1*l2*c2+
608 (k1*l2+k2*l1)*b*c*cosar+
609 (h1*l2+h2*l1)*a*c*cosbr+
610 (h1*k2+h2*k1)*a*b*cosgr);
611 break;
612 case Hexagonal:
613 dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
614 return dsp1dsp2 *( (h1*h2 + k1*k2 + 0.5*(h1*k2+k1*h2))*a2 + l1*l2*c2);
615 break;
616 default:
617 break;
618 }
619
620 return 0.;
621}
622
623//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
624
theLatticeSystemType
theLatticeSystemType
Definition: G4CrystalLatticeSystems.h:41
G4ThreeVector
CLHEP::Hep3Vector G4ThreeVector
Definition: G4ThreeVector.hh:36
G4double
double G4double
Definition: G4Types.hh:83
G4bool
bool G4bool
Definition: G4Types.hh:86
G4int
int G4int
Definition: G4Types.hh:85
CLHEP::Hep3Vector::rotateX
Hep3Vector & rotateX(double)
Definition: ThreeVector.cc:87
CLHEP::Hep3Vector::unit
Hep3Vector unit() const
CLHEP::Hep3Vector::rotateZ
Hep3Vector & rotateZ(double)
Definition: ThreeVector.cc:107
G4CrystalUnitCell::theBasis
G4ThreeVector theBasis[3]
Definition: G4CrystalUnitCell.hh:96
G4CrystalUnitCell::theSize
G4ThreeVector theSize
Definition: G4CrystalUnitCell.hh:93
G4CrystalUnitCell::GetRecUnitBasis
const G4ThreeVector & GetRecUnitBasis(G4int idx) const
Definition: G4CrystalUnitCell.cc:186
G4CrystalUnitCell::GetUnitBasisTrigonal
G4ThreeVector GetUnitBasisTrigonal()
Definition: G4CrystalUnitCell.cc:198
G4CrystalUnitCell::GetRecBasis
const G4ThreeVector & GetRecBasis(G4int idx) const
Definition: G4CrystalUnitCell.cc:192
G4CrystalUnitCell::GetIntSp2
G4double GetIntSp2(G4int h, G4int k, G4int l)
Definition: G4CrystalUnitCell.cc:424
G4CrystalUnitCell::FillElReduced
G4bool FillElReduced(G4double Cij[6][6])
Definition: G4CrystalUnitCell.cc:229
G4CrystalUnitCell::G4CrystalUnitCell
G4CrystalUnitCell(G4double sizeA, G4double sizeB, G4double sizeC, G4double alpha, G4double beta, G4double gamma, G4int spacegroup)
Definition: G4CrystalUnitCell.cc:38
G4CrystalUnitCell::FillAtomicPos
G4bool FillAtomicPos(G4ThreeVector &pos, std::vector< G4ThreeVector > &vecout)
Definition: G4CrystalUnitCell.cc:217
G4CrystalUnitCell::theRecSize
G4ThreeVector theRecSize
Definition: G4CrystalUnitCell.hh:109
G4CrystalUnitCell::GetUnitBasis
const G4ThreeVector & GetUnitBasis(G4int idx) const
Definition: G4CrystalUnitCell.cc:174
G4CrystalUnitCell::theRecUnitBasis
G4ThreeVector theRecUnitBasis[3]
Definition: G4CrystalUnitCell.hh:111
G4CrystalUnitCell::GetRecIntSp2
G4double GetRecIntSp2(G4int h, G4int k, G4int l)
Definition: G4CrystalUnitCell.cc:491
G4CrystalUnitCell::theRecBasis
G4ThreeVector theRecBasis[3]
Definition: G4CrystalUnitCell.hh:112
G4CrystalUnitCell::FillAtomicUnitPos
G4bool FillAtomicUnitPos(G4ThreeVector &pos, std::vector< G4ThreeVector > &vecout)
Definition: G4CrystalUnitCell.cc:207
G4CrystalUnitCell::nullVec
G4ThreeVector nullVec
Definition: G4CrystalUnitCell.hh:91
G4CrystalUnitCell::theUnitBasis
G4ThreeVector theUnitBasis[3]
Definition: G4CrystalUnitCell.hh:95
G4CrystalUnitCell::ComputeCellVolume
G4double ComputeCellVolume()
Definition: G4CrystalUnitCell.cc:386
G4CrystalUnitCell::theRecAngle
G4ThreeVector theRecAngle
Definition: G4CrystalUnitCell.hh:110
G4CrystalUnitCell::GetLatticeSystem
theLatticeSystemType GetLatticeSystem()
Definition: G4CrystalUnitCell.hh:71
G4CrystalUnitCell::GetBasis
const G4ThreeVector & GetBasis(G4int idx) const
Definition: G4CrystalUnitCell.cc:180
G4CrystalUnitCell::GetIntCosAng
G4double GetIntCosAng(G4int h1, G4int k1, G4int l1, G4int h2, G4int k2, G4int l2)
Definition: G4CrystalUnitCell.cc:550
CLHEP::HepZHat
DLL_API const Hep3Vector HepZHat
Definition: ThreeVector.h:419
CLHEP::HepXHat
DLL_API const Hep3Vector HepXHat
CLHEP::HepYHat
DLL_API const Hep3Vector HepYHat
Definition: ThreeVector.h:419