1 |
#include <math.h> |
2 |
|
3 |
#include "Atom.hpp" |
4 |
#include "DirectionalAtom.hpp" |
5 |
#include "simError.h" |
6 |
#include "MatVec3.h" |
7 |
|
8 |
void DirectionalAtom::zeroForces() { |
9 |
if( hasCoords ){ |
10 |
|
11 |
Atom::zeroForces(); |
12 |
|
13 |
trq[offsetX] = 0.0; |
14 |
trq[offsetY] = 0.0; |
15 |
trq[offsetZ] = 0.0; |
16 |
} |
17 |
else{ |
18 |
|
19 |
sprintf( painCave.errMsg, |
20 |
"Attempt to zero frc and trq for atom %d before coords set.\n", |
21 |
index ); |
22 |
painCave.isFatal = 1; |
23 |
simError(); |
24 |
} |
25 |
} |
26 |
|
27 |
void DirectionalAtom::setCoords(void){ |
28 |
|
29 |
if( myConfig->isAllocated() ){ |
30 |
|
31 |
myConfig->getAtomPointers( index, |
32 |
&pos, |
33 |
&vel, |
34 |
&frc, |
35 |
&trq, |
36 |
&Amat, |
37 |
&mu, |
38 |
&ul, |
39 |
&rc, |
40 |
&massRatio); |
41 |
} |
42 |
else{ |
43 |
sprintf( painCave.errMsg, |
44 |
"Attempted to set Atom %d coordinates with an unallocated " |
45 |
"SimState object.\n", index ); |
46 |
painCave.isFatal = 1; |
47 |
simError(); |
48 |
} |
49 |
|
50 |
hasCoords = true; |
51 |
|
52 |
} |
53 |
|
54 |
void DirectionalAtom::setA( double the_A[3][3] ){ |
55 |
|
56 |
if( hasCoords ){ |
57 |
Amat[Axx] = the_A[0][0]; Amat[Axy] = the_A[0][1]; Amat[Axz] = the_A[0][2]; |
58 |
Amat[Ayx] = the_A[1][0]; Amat[Ayy] = the_A[1][1]; Amat[Ayz] = the_A[1][2]; |
59 |
Amat[Azx] = the_A[2][0]; Amat[Azy] = the_A[2][1]; Amat[Azz] = the_A[2][2]; |
60 |
|
61 |
this->updateU(); |
62 |
} |
63 |
else{ |
64 |
|
65 |
sprintf( painCave.errMsg, |
66 |
"Attempt to set Amat for atom %d before coords set.\n", |
67 |
index ); |
68 |
painCave.isFatal = 1; |
69 |
simError(); |
70 |
} |
71 |
} |
72 |
|
73 |
void DirectionalAtom::setI( double the_I[3][3] ){ |
74 |
|
75 |
Ixx = the_I[0][0]; Ixy = the_I[0][1]; Ixz = the_I[0][2]; |
76 |
Iyx = the_I[1][0]; Iyy = the_I[1][1]; Iyz = the_I[1][2]; |
77 |
Izx = the_I[2][0]; Izy = the_I[2][1]; Izz = the_I[2][2]; |
78 |
} |
79 |
|
80 |
void DirectionalAtom::setQ( double the_q[4] ){ |
81 |
|
82 |
double q0Sqr, q1Sqr, q2Sqr, q3Sqr; |
83 |
|
84 |
if( hasCoords ){ |
85 |
q0Sqr = the_q[0] * the_q[0]; |
86 |
q1Sqr = the_q[1] * the_q[1]; |
87 |
q2Sqr = the_q[2] * the_q[2]; |
88 |
q3Sqr = the_q[3] * the_q[3]; |
89 |
|
90 |
|
91 |
Amat[Axx] = q0Sqr + q1Sqr - q2Sqr - q3Sqr; |
92 |
Amat[Axy] = 2.0 * ( the_q[1] * the_q[2] + the_q[0] * the_q[3] ); |
93 |
Amat[Axz] = 2.0 * ( the_q[1] * the_q[3] - the_q[0] * the_q[2] ); |
94 |
|
95 |
Amat[Ayx] = 2.0 * ( the_q[1] * the_q[2] - the_q[0] * the_q[3] ); |
96 |
Amat[Ayy] = q0Sqr - q1Sqr + q2Sqr - q3Sqr; |
97 |
Amat[Ayz] = 2.0 * ( the_q[2] * the_q[3] + the_q[0] * the_q[1] ); |
98 |
|
99 |
Amat[Azx] = 2.0 * ( the_q[1] * the_q[3] + the_q[0] * the_q[2] ); |
100 |
Amat[Azy] = 2.0 * ( the_q[2] * the_q[3] - the_q[0] * the_q[1] ); |
101 |
Amat[Azz] = q0Sqr - q1Sqr -q2Sqr +q3Sqr; |
102 |
|
103 |
this->updateU(); |
104 |
} |
105 |
else{ |
106 |
|
107 |
sprintf( painCave.errMsg, |
108 |
"Attempt to set Q for atom %d before coords set.\n", |
109 |
index ); |
110 |
painCave.isFatal = 1; |
111 |
simError(); |
112 |
} |
113 |
|
114 |
} |
115 |
|
116 |
void DirectionalAtom::getA( double the_A[3][3] ){ |
117 |
|
118 |
if( hasCoords ){ |
119 |
the_A[0][0] = Amat[Axx]; |
120 |
the_A[0][1] = Amat[Axy]; |
121 |
the_A[0][2] = Amat[Axz]; |
122 |
|
123 |
the_A[1][0] = Amat[Ayx]; |
124 |
the_A[1][1] = Amat[Ayy]; |
125 |
the_A[1][2] = Amat[Ayz]; |
126 |
|
127 |
the_A[2][0] = Amat[Azx]; |
128 |
the_A[2][1] = Amat[Azy]; |
129 |
the_A[2][2] = Amat[Azz]; |
130 |
} |
131 |
else{ |
132 |
|
133 |
sprintf( painCave.errMsg, |
134 |
"Attempt to get Amat for atom %d before coords set.\n", |
135 |
index ); |
136 |
painCave.isFatal = 1; |
137 |
simError(); |
138 |
} |
139 |
|
140 |
} |
141 |
|
142 |
void DirectionalAtom::printAmatIndex( void ){ |
143 |
|
144 |
if( hasCoords ){ |
145 |
std::cerr << "Atom[" << index << "] index =>\n" |
146 |
<< "[ " << Axx << ", " << Axy << ", " << Axz << " ]\n" |
147 |
<< "[ " << Ayx << ", " << Ayy << ", " << Ayz << " ]\n" |
148 |
<< "[ " << Azx << ", " << Azy << ", " << Azz << " ]\n"; |
149 |
} |
150 |
else{ |
151 |
|
152 |
sprintf( painCave.errMsg, |
153 |
"Attempt to print Amat indices for atom %d before coords set.\n", |
154 |
index ); |
155 |
painCave.isFatal = 1; |
156 |
simError(); |
157 |
} |
158 |
} |
159 |
|
160 |
|
161 |
void DirectionalAtom::getU( double the_u[3] ){ |
162 |
|
163 |
the_u[0] = sU[2][0]; |
164 |
the_u[1] = sU[2][1]; |
165 |
the_u[2] = sU[2][2]; |
166 |
|
167 |
this->body2Lab( the_u ); |
168 |
} |
169 |
|
170 |
void DirectionalAtom::getQ( double q[4] ){ |
171 |
|
172 |
double t, s; |
173 |
double ad1, ad2, ad3; |
174 |
|
175 |
if( hasCoords ){ |
176 |
|
177 |
t = Amat[Axx] + Amat[Ayy] + Amat[Azz] + 1.0; |
178 |
if( t > 0.0 ){ |
179 |
|
180 |
s = 0.5 / sqrt( t ); |
181 |
q[0] = 0.25 / s; |
182 |
q[1] = (Amat[Ayz] - Amat[Azy]) * s; |
183 |
q[2] = (Amat[Azx] - Amat[Axz]) * s; |
184 |
q[3] = (Amat[Axy] - Amat[Ayx]) * s; |
185 |
} |
186 |
else{ |
187 |
|
188 |
ad1 = fabs( Amat[Axx] ); |
189 |
ad2 = fabs( Amat[Ayy] ); |
190 |
ad3 = fabs( Amat[Azz] ); |
191 |
|
192 |
if( ad1 >= ad2 && ad1 >= ad3 ){ |
193 |
|
194 |
s = 2.0 * sqrt( 1.0 + Amat[Axx] - Amat[Ayy] - Amat[Azz] ); |
195 |
q[0] = (Amat[Ayz] + Amat[Azy]) / s; |
196 |
q[1] = 0.5 / s; |
197 |
q[2] = (Amat[Axy] + Amat[Ayx]) / s; |
198 |
q[3] = (Amat[Axz] + Amat[Azx]) / s; |
199 |
} |
200 |
else if( ad2 >= ad1 && ad2 >= ad3 ){ |
201 |
|
202 |
s = sqrt( 1.0 + Amat[Ayy] - Amat[Axx] - Amat[Azz] ) * 2.0; |
203 |
q[0] = (Amat[Axz] + Amat[Azx]) / s; |
204 |
q[1] = (Amat[Axy] + Amat[Ayx]) / s; |
205 |
q[2] = 0.5 / s; |
206 |
q[3] = (Amat[Ayz] + Amat[Azy]) / s; |
207 |
} |
208 |
else{ |
209 |
|
210 |
s = sqrt( 1.0 + Amat[Azz] - Amat[Axx] - Amat[Ayy] ) * 2.0; |
211 |
q[0] = (Amat[Axy] + Amat[Ayx]) / s; |
212 |
q[1] = (Amat[Axz] + Amat[Azx]) / s; |
213 |
q[2] = (Amat[Ayz] + Amat[Azy]) / s; |
214 |
q[3] = 0.5 / s; |
215 |
} |
216 |
} |
217 |
} |
218 |
else{ |
219 |
|
220 |
sprintf( painCave.errMsg, |
221 |
"Attempt to get Q for atom %d before coords set.\n", |
222 |
index ); |
223 |
painCave.isFatal = 1; |
224 |
simError(); |
225 |
} |
226 |
} |
227 |
|
228 |
void DirectionalAtom::setUnitFrameFromEuler(double phi, |
229 |
double theta, |
230 |
double psi) { |
231 |
|
232 |
double myA[3][3]; |
233 |
double uFrame[3][3]; |
234 |
double len; |
235 |
int i, j; |
236 |
|
237 |
myA[0][0] = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
238 |
myA[0][1] = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
239 |
myA[0][2] = sin(theta) * sin(psi); |
240 |
|
241 |
myA[1][0] = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
242 |
myA[1][1] = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
243 |
myA[1][2] = sin(theta) * cos(psi); |
244 |
|
245 |
myA[2][0] = sin(phi) * sin(theta); |
246 |
myA[2][1] = -cos(phi) * sin(theta); |
247 |
myA[2][2] = cos(theta); |
248 |
|
249 |
// Make the unit Frame: |
250 |
|
251 |
for (i=0; i < 3; i++) |
252 |
for (j=0; j < 3; j++) |
253 |
uFrame[i][j] = 0.0; |
254 |
|
255 |
for (i=0; i < 3; i++) |
256 |
uFrame[i][i] = 1.0; |
257 |
|
258 |
// rotate by the given rotation matrix: |
259 |
|
260 |
matMul3(myA, uFrame, sU); |
261 |
|
262 |
// renormalize column vectors: |
263 |
|
264 |
for (i=0; i < 3; i++) { |
265 |
len = 0.0; |
266 |
for (j = 0; j < 3; j++) { |
267 |
len += sU[i][j]*sU[i][j]; |
268 |
} |
269 |
len = sqrt(len); |
270 |
for (j = 0; j < 3; j++) { |
271 |
sU[i][j] /= len; |
272 |
} |
273 |
} |
274 |
|
275 |
// sU now contains the coordinates of the 'special' frame; |
276 |
|
277 |
} |
278 |
|
279 |
void DirectionalAtom::setEuler( double phi, double theta, double psi ){ |
280 |
|
281 |
if( hasCoords ){ |
282 |
Amat[Axx] = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
283 |
Amat[Axy] = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
284 |
Amat[Axz] = sin(theta) * sin(psi); |
285 |
|
286 |
Amat[Ayx] = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
287 |
Amat[Ayy] = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
288 |
Amat[Ayz] = sin(theta) * cos(psi); |
289 |
|
290 |
Amat[Azx] = sin(phi) * sin(theta); |
291 |
Amat[Azy] = -cos(phi) * sin(theta); |
292 |
Amat[Azz] = cos(theta); |
293 |
|
294 |
this->updateU(); |
295 |
} |
296 |
else{ |
297 |
|
298 |
sprintf( painCave.errMsg, |
299 |
"Attempt to set Euler angles for atom %d before coords set.\n", |
300 |
index ); |
301 |
painCave.isFatal = 1; |
302 |
simError(); |
303 |
} |
304 |
} |
305 |
|
306 |
|
307 |
void DirectionalAtom::lab2Body( double r[3] ){ |
308 |
|
309 |
double rl[3]; // the lab frame vector |
310 |
|
311 |
if( hasCoords ){ |
312 |
rl[0] = r[0]; |
313 |
rl[1] = r[1]; |
314 |
rl[2] = r[2]; |
315 |
|
316 |
r[0] = (Amat[Axx] * rl[0]) + (Amat[Axy] * rl[1]) + (Amat[Axz] * rl[2]); |
317 |
r[1] = (Amat[Ayx] * rl[0]) + (Amat[Ayy] * rl[1]) + (Amat[Ayz] * rl[2]); |
318 |
r[2] = (Amat[Azx] * rl[0]) + (Amat[Azy] * rl[1]) + (Amat[Azz] * rl[2]); |
319 |
} |
320 |
else{ |
321 |
|
322 |
sprintf( painCave.errMsg, |
323 |
"Attempt to convert lab2body for atom %d before coords set.\n", |
324 |
index ); |
325 |
painCave.isFatal = 1; |
326 |
simError(); |
327 |
} |
328 |
|
329 |
} |
330 |
|
331 |
void DirectionalAtom::rotateBy( double by_A[3][3]) { |
332 |
|
333 |
// Check this |
334 |
|
335 |
double r00, r01, r02, r10, r11, r12, r20, r21, r22; |
336 |
|
337 |
if( hasCoords ){ |
338 |
|
339 |
r00 = by_A[0][0]*Amat[Axx] + by_A[0][1]*Amat[Ayx] + by_A[0][2]*Amat[Azx]; |
340 |
r01 = by_A[0][0]*Amat[Axy] + by_A[0][1]*Amat[Ayy] + by_A[0][2]*Amat[Azy]; |
341 |
r02 = by_A[0][0]*Amat[Axz] + by_A[0][1]*Amat[Ayz] + by_A[0][2]*Amat[Azz]; |
342 |
|
343 |
r10 = by_A[1][0]*Amat[Axx] + by_A[1][1]*Amat[Ayx] + by_A[1][2]*Amat[Azx]; |
344 |
r11 = by_A[1][0]*Amat[Axy] + by_A[1][1]*Amat[Ayy] + by_A[1][2]*Amat[Azy]; |
345 |
r12 = by_A[1][0]*Amat[Axz] + by_A[1][1]*Amat[Ayz] + by_A[1][2]*Amat[Azz]; |
346 |
|
347 |
r20 = by_A[2][0]*Amat[Axx] + by_A[2][1]*Amat[Ayx] + by_A[2][2]*Amat[Azx]; |
348 |
r21 = by_A[2][0]*Amat[Axy] + by_A[2][1]*Amat[Ayy] + by_A[2][2]*Amat[Azy]; |
349 |
r22 = by_A[2][0]*Amat[Axz] + by_A[2][1]*Amat[Ayz] + by_A[2][2]*Amat[Azz]; |
350 |
|
351 |
Amat[Axx] = r00; Amat[Axy] = r01; Amat[Axz] = r02; |
352 |
Amat[Ayx] = r10; Amat[Ayy] = r11; Amat[Ayz] = r12; |
353 |
Amat[Azx] = r20; Amat[Azy] = r21; Amat[Azz] = r22; |
354 |
|
355 |
} |
356 |
else{ |
357 |
|
358 |
sprintf( painCave.errMsg, |
359 |
"Attempt to rotate frame for atom %d before coords set.\n", |
360 |
index ); |
361 |
painCave.isFatal = 1; |
362 |
simError(); |
363 |
} |
364 |
|
365 |
} |
366 |
|
367 |
|
368 |
void DirectionalAtom::body2Lab( double r[3] ){ |
369 |
|
370 |
double rb[3]; // the body frame vector |
371 |
|
372 |
if( hasCoords ){ |
373 |
rb[0] = r[0]; |
374 |
rb[1] = r[1]; |
375 |
rb[2] = r[2]; |
376 |
|
377 |
r[0] = (Amat[Axx] * rb[0]) + (Amat[Ayx] * rb[1]) + (Amat[Azx] * rb[2]); |
378 |
r[1] = (Amat[Axy] * rb[0]) + (Amat[Ayy] * rb[1]) + (Amat[Azy] * rb[2]); |
379 |
r[2] = (Amat[Axz] * rb[0]) + (Amat[Ayz] * rb[1]) + (Amat[Azz] * rb[2]); |
380 |
} |
381 |
else{ |
382 |
|
383 |
sprintf( painCave.errMsg, |
384 |
"Attempt to convert body2lab for atom %d before coords set.\n", |
385 |
index ); |
386 |
painCave.isFatal = 1; |
387 |
simError(); |
388 |
} |
389 |
} |
390 |
|
391 |
void DirectionalAtom::updateU( void ){ |
392 |
|
393 |
if( hasCoords ){ |
394 |
ul[offsetX] = (Amat[Axx] * sU[2][0]) + |
395 |
(Amat[Ayx] * sU[2][1]) + (Amat[Azx] * sU[2][2]); |
396 |
ul[offsetY] = (Amat[Axy] * sU[2][0]) + |
397 |
(Amat[Ayy] * sU[2][1]) + (Amat[Azy] * sU[2][2]); |
398 |
ul[offsetZ] = (Amat[Axz] * sU[2][0]) + |
399 |
(Amat[Ayz] * sU[2][1]) + (Amat[Azz] * sU[2][2]); |
400 |
} |
401 |
else{ |
402 |
|
403 |
sprintf( painCave.errMsg, |
404 |
"Attempt to updateU for atom %d before coords set.\n", |
405 |
index ); |
406 |
painCave.isFatal = 1; |
407 |
simError(); |
408 |
} |
409 |
} |
410 |
|
411 |
void DirectionalAtom::getJ( double theJ[3] ){ |
412 |
|
413 |
theJ[0] = jx; |
414 |
theJ[1] = jy; |
415 |
theJ[2] = jz; |
416 |
} |
417 |
|
418 |
void DirectionalAtom::setJ( double theJ[3] ){ |
419 |
|
420 |
jx = theJ[0]; |
421 |
jy = theJ[1]; |
422 |
jz = theJ[2]; |
423 |
} |
424 |
|
425 |
void DirectionalAtom::getTrq( double theT[3] ){ |
426 |
|
427 |
if( hasCoords ){ |
428 |
theT[0] = trq[offsetX]; |
429 |
theT[1] = trq[offsetY]; |
430 |
theT[2] = trq[offsetZ]; |
431 |
} |
432 |
else{ |
433 |
|
434 |
sprintf( painCave.errMsg, |
435 |
"Attempt to get Trq for atom %d before coords set.\n", |
436 |
index ); |
437 |
painCave.isFatal = 1; |
438 |
simError(); |
439 |
} |
440 |
} |
441 |
|
442 |
void DirectionalAtom::addTrq( double theT[3] ){ |
443 |
|
444 |
if( hasCoords ){ |
445 |
trq[offsetX] += theT[0]; |
446 |
trq[offsetY] += theT[1]; |
447 |
trq[offsetZ] += theT[2]; |
448 |
} |
449 |
else{ |
450 |
|
451 |
sprintf( painCave.errMsg, |
452 |
"Attempt to add Trq for atom %d before coords set.\n", |
453 |
index ); |
454 |
painCave.isFatal = 1; |
455 |
simError(); |
456 |
} |
457 |
} |
458 |
|
459 |
|
460 |
void DirectionalAtom::getI( double the_I[3][3] ){ |
461 |
|
462 |
the_I[0][0] = Ixx; |
463 |
the_I[0][1] = Ixy; |
464 |
the_I[0][2] = Ixz; |
465 |
|
466 |
the_I[1][0] = Iyx; |
467 |
the_I[1][1] = Iyy; |
468 |
the_I[1][2] = Iyz; |
469 |
|
470 |
the_I[2][0] = Izx; |
471 |
the_I[2][1] = Izy; |
472 |
the_I[2][2] = Izz; |
473 |
} |
474 |
|
475 |
void DirectionalAtom::getGrad( double grad[6] ) { |
476 |
|
477 |
double myEuler[3]; |
478 |
double phi, theta, psi; |
479 |
double cphi, sphi, ctheta, stheta; |
480 |
double ephi[3]; |
481 |
double etheta[3]; |
482 |
double epsi[3]; |
483 |
|
484 |
this->getEulerAngles(myEuler); |
485 |
|
486 |
phi = myEuler[0]; |
487 |
theta = myEuler[1]; |
488 |
psi = myEuler[2]; |
489 |
|
490 |
cphi = cos(phi); |
491 |
sphi = sin(phi); |
492 |
ctheta = cos(theta); |
493 |
stheta = sin(theta); |
494 |
|
495 |
// get unit vectors along the phi, theta and psi rotation axes |
496 |
|
497 |
ephi[0] = 0.0; |
498 |
ephi[1] = 0.0; |
499 |
ephi[2] = 1.0; |
500 |
|
501 |
etheta[0] = cphi; |
502 |
etheta[1] = sphi; |
503 |
etheta[2] = 0.0; |
504 |
|
505 |
epsi[0] = stheta * cphi; |
506 |
epsi[1] = stheta * sphi; |
507 |
epsi[2] = ctheta; |
508 |
|
509 |
for (int j = 0 ; j<3; j++) |
510 |
grad[j] = frc[j]; |
511 |
|
512 |
grad[3] = 0; |
513 |
grad[4] = 0; |
514 |
grad[5] = 0; |
515 |
|
516 |
for (int j = 0; j < 3; j++ ) { |
517 |
|
518 |
grad[3] += trq[j]*ephi[j]; |
519 |
grad[4] += trq[j]*etheta[j]; |
520 |
grad[5] += trq[j]*epsi[j]; |
521 |
|
522 |
} |
523 |
|
524 |
} |
525 |
|
526 |
/** |
527 |
* getEulerAngles computes a set of Euler angle values consistent |
528 |
* with an input rotation matrix. They are returned in the following |
529 |
* order: |
530 |
* myEuler[0] = phi; |
531 |
* myEuler[1] = theta; |
532 |
* myEuler[2] = psi; |
533 |
*/ |
534 |
void DirectionalAtom::getEulerAngles(double myEuler[3]) { |
535 |
|
536 |
// We use so-called "x-convention", which is the most common definition. |
537 |
// In this convention, the rotation given by Euler angles (phi, theta, psi), where the first |
538 |
// rotation is by an angle phi about the z-axis, the second is by an angle |
539 |
// theta (0 <= theta <= 180)about the x-axis, and thethird is by an angle psi about the |
540 |
//z-axis (again). |
541 |
|
542 |
|
543 |
double phi,theta,psi,eps; |
544 |
double pi; |
545 |
double cphi,ctheta,cpsi; |
546 |
double sphi,stheta,spsi; |
547 |
double b[3]; |
548 |
int flip[3]; |
549 |
|
550 |
// set the tolerance for Euler angles and rotation elements |
551 |
|
552 |
eps = 1.0e-8; |
553 |
|
554 |
theta = acos(min(1.0,max(-1.0,Amat[Azz]))); |
555 |
ctheta = Amat[Azz]; |
556 |
stheta = sqrt(1.0 - ctheta * ctheta); |
557 |
|
558 |
// when sin(theta) is close to 0, we need to consider singularity |
559 |
// In this case, we can assign an arbitary value to phi (or psi), and then determine |
560 |
// the psi (or phi) or vice-versa. We'll assume that phi always gets the rotation, and psi is 0 |
561 |
// in cases of singularity. |
562 |
// we use atan2 instead of atan, since atan2 will give us -Pi to Pi. |
563 |
// Since 0 <= theta <= 180, sin(theta) will be always non-negative. Therefore, it never |
564 |
// change the sign of both of the parameters passed to atan2. |
565 |
|
566 |
if (fabs(stheta) <= eps){ |
567 |
psi = 0.0; |
568 |
phi = atan2(-Amat[Ayx], Amat[Axx]); |
569 |
} |
570 |
// we only have one unique solution |
571 |
else{ |
572 |
phi = atan2(Amat[Azx], -Amat[Azy]); |
573 |
psi = atan2(Amat[Axz], Amat[Ayz]); |
574 |
} |
575 |
|
576 |
//wrap phi and psi, make sure they are in the range from 0 to 2*Pi |
577 |
//if (phi < 0) |
578 |
// phi += M_PI; |
579 |
|
580 |
//if (psi < 0) |
581 |
// psi += M_PI; |
582 |
|
583 |
myEuler[0] = phi; |
584 |
myEuler[1] = theta; |
585 |
myEuler[2] = psi; |
586 |
|
587 |
return; |
588 |
} |
589 |
|
590 |
double DirectionalAtom::max(double x, double y) { |
591 |
return (x > y) ? x : y; |
592 |
} |
593 |
|
594 |
double DirectionalAtom::min(double x, double y) { |
595 |
return (x > y) ? y : x; |
596 |
} |