23 #ifndef __MISC_PROSHADE__ 24 #define __MISC_PROSHADE__ 58 if ( val < 0 ) {
return std::ceil ( val - 0.5 ); }
59 return ( std::floor ( val + 0.5 ) );
74 std::ostringstream oSS;
75 oSS << std::setprecision ( precision ) << std::showpos << val;
94 unsigned int length );
179 std::cout << std::endl <<
"===============================================================================" << std::endl;
180 std::cout <<
"| ProSHADE " << __PROSHADE_VERSION__ <<
" Help : |" << std::endl;
181 std::cout <<
"| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |" << std::endl;
182 std::cout <<
"| |" << std::endl;
183 std::cout <<
"| DESCRIPTION: |" << std::endl;
184 std::cout <<
"| ProSHADE is a library of functionalities for computing distances between |" << std::endl;
185 std::cout <<
"| two three-dimensional macromolecular structures, finding symmetry in a par- |" << std::endl;
186 std::cout <<
"| ticular structure and general structure manipulation including detection of |" << std::endl;
187 std::cout <<
"| optimal rotation and translation for structure overlay. The undelying method|" << std::endl;
188 std::cout <<
"| is spherical harmonics decomposition of theoretical or experimental density |" << std::endl;
189 std::cout <<
"| maps. |" << std::endl;
190 std::cout <<
"| ProSHADE is available as an executable, C++ library and Python module. |" << std::endl;
191 std::cout <<
"| The following dialogue describes the usage of the executable, for help with |" << std::endl;
192 std::cout <<
"| the library or module, see the examples and the documentation available in |" << std::endl;
193 std::cout <<
"| the installation (for CCP-EM in the checkout) directory. |" << std::endl;
194 std::cout <<
"| |" << std::endl;
195 std::cout <<
"| |" << std::endl;
196 std::cout <<
"| AUTHORS: |" << std::endl;
197 std::cout <<
"| Michal Tykac <mtykac@mrc-lmb.cam.ac.uk> |" << std::endl;
198 std::cout <<
"| Garib N. Murshudov |" << std::endl;
199 std::cout <<
"| |" << std::endl;
200 std::cout <<
"| |" << std::endl;
201 std::cout <<
"| MODES: |" << std::endl;
202 std::cout <<
"| There are several different modes in which ProSHADE can be run, depen- |" << std::endl;
203 std::cout <<
"| ding on the required functionality. The selection between these modes is |" << std::endl;
204 std::cout <<
"| done using the following options. |" << std::endl;
205 std::cout <<
"| |" << std::endl;
206 std::cout <<
"| -D or --distances |" << std::endl;
207 std::cout <<
"| The shape distances will be computed between the first supplied |" << std::endl;
208 std::cout <<
"| structure and all other structures. Requires at least two |" << std::endl;
209 std::cout <<
"| structures. |" << std::endl;
210 std::cout <<
"| |" << std::endl;
211 std::cout <<
"| -B or --buildDB |" << std::endl;
212 std::cout <<
"| Pre-compute the spherical harmonics coefficients for all |" << std::endl;
213 std::cout <<
"| supplied structures for the given options. Save the results in |" << std::endl;
214 std::cout <<
"| a binary database file given by the \'x\' option. |" << std::endl;
215 std::cout <<
"| |" << std::endl;
216 std::cout <<
"| -F or --features |" << std::endl;
217 std::cout <<
"| Return a table of statistics for input map. To save a clean and |" << std::endl;
218 std::cout <<
"| resized map, use the \'m\' option to specify the file to save to. |" << std::endl;
219 std::cout <<
"| |" << std::endl;
220 std::cout <<
"| -S or --symmetry |" << std::endl;
221 std::cout <<
"| Detect if any C, D, T or I symmetries are present in the first |" << std::endl;
222 std::cout <<
"| structure supplied. Also prints all symmetry elements for C and |" << std::endl;
223 std::cout <<
"| D symmetries, but only two elements for T and I. |" << std::endl;
224 std::cout <<
"| |" << std::endl;
225 std::cout <<
"| -M or --distancesFrag |" << std::endl;
226 std::cout <<
"| Fragment the supplied map file and search each resulting frag- |" << std::endl;
227 std::cout <<
"| ment against the whole database supplied by the \'x\' option. Per |" << std::endl;
228 std::cout <<
"| fragment distances are reported. |" << std::endl;
229 std::cout <<
"| |" << std::endl;
230 std::cout <<
"| -R or --rotate |" << std::endl;
231 std::cout <<
"| Take a single density map and apply the rotation defined by the |" << std::endl;
232 std::cout <<
"| \'--rotAng\', \'--rotAlp\', \'--rotBet\' and \'--rotGam\' options. The |" << std::endl;
233 std::cout <<
"| resulting rotated map is saved to location given by the |" << std::endl;
234 std::cout <<
"| \'--clearMap\' option. Many of the default settings are over- |" << std::endl;
235 std::cout <<
"| written and while can be modified using the command line |" << std::endl;
236 std::cout <<
"| options, this is not recommended. |" << std::endl;
237 std::cout <<
"| |" << std::endl;
238 std::cout <<
"| -O or --strOverlay |" << std::endl;
239 std::cout <<
"| Given two structures, find the optimal overlay using the |" << std::endl;
240 std::cout <<
"| rotation and translation functions. The first structure is |" << std::endl;
241 std::cout <<
"| always unchanged, while a rotated and translated version of the |" << std::endl;
242 std::cout <<
"| second structure will be written to the \'--clearMap\' option |" << std::endl;
243 std::cout <<
"| path or \'./rotStr\' file. |" << std::endl;
244 std::cout <<
"| |" << std::endl;
245 std::cout <<
"| -E or --reBox |" << std::endl;
246 std::cout <<
"| Takes a single map structure and computes the mask. Then, finds |" << std::endl;
247 std::cout <<
"| the box around the mask, adds extra \'--cellBorderSpace\' angs. |" << std::endl;
248 std::cout <<
"| of space and outputs the re-sized map to \'--clearMap\'. |" << std::endl;
249 std::cout <<
"| |" << std::endl;
250 std::cout <<
"| |" << std::endl;
251 std::cout <<
"| FLAGS: |" << std::endl;
252 std::cout <<
"| The following options can be used to override the default values and |" << std::endl;
253 std::cout <<
"| specify the execution path. |" << std::endl;
254 std::cout <<
"| |" << std::endl;
255 std::cout <<
"| -p or --no_phase |" << std::endl;
256 std::cout <<
"| Do NOT use the phase information, use Patterson maps instead. |" << std::endl;
257 std::cout <<
"| The default value is to use the phase information, this option |" << std::endl;
258 std::cout <<
"| switches the default setting off. |" << std::endl;
259 std::cout <<
"| |" << std::endl;
260 std::cout <<
"| -c or --no_COM |" << std::endl;
261 std::cout <<
"| Do NOT use the Centre Of Mass (COM) to centre the input |" << std::endl;
262 std::cout <<
"| structure in the working box - assumes that the user made sure |" << std::endl;
263 std::cout <<
"| the structure is centered according to ProSHADE principles. |" << std::endl;
264 std::cout <<
"| |" << std::endl;
265 std::cout <<
"| -l or --fl_Cen |" << std::endl;
266 std::cout <<
"| Do use the first line of coordinate inputs (PDB files) as the |" << std::endl;
267 std::cout <<
"| center of mass of the structure. |" << std::endl;
268 std::cout <<
"| |" << std::endl;
269 std::cout <<
"| -e or --no_crCorr |" << std::endl;
270 std::cout <<
"| Do NOT compute the cross-correlation distances. |" << std::endl;
271 std::cout <<
"| |" << std::endl;
272 std::cout <<
"| -t or --no_trSig |" << std::endl;
273 std::cout <<
"| Do NOT compute the trace sigma distances. |" << std::endl;
274 std::cout <<
"| |" << std::endl;
275 std::cout <<
"| -r or --no_rotFn |" << std::endl;
276 std::cout <<
"| Do NOT compute the rotation function distance. |" << std::endl;
277 std::cout <<
"| |" << std::endl;
278 std::cout <<
"| -y or --clear |" << std::endl;
279 std::cout <<
"| Do attempt to remove noise from MAP inputs, risking the modifi- |" << std::endl;
280 std::cout <<
"| cation may mess up the map - you need to check that the map is |" << std::endl;
281 std::cout <<
"| OK. (Too print the map, use proshade -F -f file.map --clearMap |" << std::endl;
282 std::cout <<
"| hlp.map ). |" << std::endl;
283 std::cout <<
"| |" << std::endl;
284 std::cout <<
"| -U or --cubic |" << std::endl;
285 std::cout <<
"| When outputting the \'--clearMap\' or the halfmaps (\'--halfMaps\'),|" << std::endl;
286 std::cout <<
"| do output a cube map, rather than rectangle map. This option |" << std::endl;
287 std::cout <<
"| may be required by older REFMAC versions. |" << std::endl;
288 std::cout <<
"| |" << std::endl;
289 std::cout <<
"| -C or --resizeOverlay |" << std::endl;
290 std::cout <<
"| In overlay mode, should the moving structure be re-sized and re-|" << std::endl;
291 std::cout <<
"| sampled to have the same dimensions as the static structure, or |" << std::endl;
292 std::cout <<
"| should the original sampling and sizes be kept? Default behavi- |" << std::endl;
293 std::cout <<
"| our is is keeping the moving structure sizes iunchanged. |" << std::endl;
294 std::cout <<
"| |" << std::endl;
295 std::cout <<
"| -A or --no_report |" << std::endl;
296 std::cout <<
"| Do not produce the RVAPI HTML report when running ProSHADE. |" << std::endl;
297 std::cout <<
"| |" << std::endl;
298 std::cout <<
"| |" << std::endl;
299 std::cout <<
"| SETTINGS: |" << std::endl;
300 std::cout <<
"| The following options can be used to to supply information and values |" << std::endl;
301 std::cout <<
"| to be used when executing the functionality - i.e. they all require some |" << std::endl;
302 std::cout <<
"| argument to follow. Some of the settings may be mandatory for some, but not |" << std::endl;
303 std::cout <<
"| other modes. See the MODES section above. |" << std::endl;
304 std::cout <<
"| |" << std::endl;
305 std::cout <<
"| -f [DEFAULT: NONE] |" << std::endl;
306 std::cout <<
"| File name (including path) of the input coordinate or map file. |" << std::endl;
307 std::cout <<
"| For multiple files, use multiple the option multiple times or |" << std::endl;
308 std::cout <<
"| use the \'i\' option below. |" << std::endl;
309 std::cout <<
"| |" << std::endl;
310 std::cout <<
"| -i or --fileList [DEFAULT: NONE] |" << std::endl;
311 std::cout <<
"| File name (including path) to a text file containing a list |" << std::endl;
312 std::cout <<
"| (one path per line, no other text) of files to use. This is a |" << std::endl;
313 std::cout <<
"| bulk method to avoid long commands. |" << std::endl;
314 std::cout <<
"| |" << std::endl;
315 std::cout <<
"| -P or --delModel [DEFAULT: NONE] |" << std::endl;
316 std::cout <<
"| A PDB file which will have its density removed from the inter- |" << std::endl;
317 std::cout <<
"| nal map representation. This is used to stop fitting into loca- |" << std::endl;
318 std::cout <<
"| tions which already have model assigned. |" << std::endl;
319 std::cout <<
"| |" << std::endl;
320 std::cout <<
"| -b or --band [DEFAULT: AUTO] |" << std::endl;
321 std::cout <<
"| A positive integer value which specify any particular band (l) |" << std::endl;
322 std::cout <<
"| for which the user wishes NOT to be used for computations of |" << std::endl;
323 std::cout <<
"| any kind. |" << std::endl;
324 std::cout <<
"| |" << std::endl;
325 std::cout <<
"| -s or --resolution [DEFAULT: 8.0] |" << std::endl;
326 std::cout <<
"| Resolution to which the theoretical maps should be calculated |" << std::endl;
327 std::cout <<
"| or to which the experimental map data should be used. |" << std::endl;
328 std::cout <<
"| |" << std::endl;
329 std::cout <<
"| -a or --bandWidth [DEFAULT: AUTO] |" << std::endl;
330 std::cout <<
"| Spherical harmonics decomposition resolution cutoff. |" << std::endl;
331 std::cout <<
"| |" << std::endl;
332 std::cout <<
"| -n or --integration [DEFAULT: AUTO] |" << std::endl;
333 std::cout <<
"| Gauss-Legendre integration order. |" << std::endl;
334 std::cout <<
"| |" << std::endl;
335 std::cout <<
"| -L or --maxRotErr [DEFAULT: AUTO] |" << std::endl;
336 std::cout <<
"| The allowed error on rotation function accuracy in degrees |" << std::endl;
337 std::cout <<
"| (positive integer values only). This can be used to speed up |" << std::endl;
338 std::cout <<
"| the overlay and some other computations at the cost of possibly |" << std::endl;
339 std::cout <<
"| decreasing the accuracy of the result. |" << std::endl;
340 std::cout <<
"| |" << std::endl;
341 std::cout <<
"| -u or --sym [DEFAULT: NONE] |" << std::endl;
342 std::cout <<
"| The symmetry to be preferred, if found. This parameter forces |" << std::endl;
343 std::cout <<
"| the symmetry search to output the results for this type of |" << std::endl;
344 std::cout <<
"| symmetry, if found. The parameter should have the first letter |" << std::endl;
345 std::cout <<
"| C for cyclic, D for dihedral, T for tetrahedral, O for octa- |" << std::endl;
346 std::cout <<
"| hedral or I for icosahedral. C and D must be followed by a |" << std::endl;
347 std::cout <<
"| number specifying the required fold, but T, O and I must not. |" << std::endl;
348 std::cout <<
"| |" << std::endl;
349 std::cout <<
"| -m or --clearMap [DEFAULT: NONE] |" << std::endl;
350 std::cout <<
"| The file name and path to where the clear map should be saved. |" << std::endl;
351 std::cout <<
"| If unused, no map will be saved. |" << std::endl;
352 std::cout <<
"| |" << std::endl;
353 std::cout <<
"| -g or --axisOrder [DEFAULT: \"xyz\"] |" << std::endl;
354 std::cout <<
"| When saving a map file, what order of axes is to be used? The |" << std::endl;
355 std::cout <<
"| input must be three non-separated letters, one \'x\', one \'y\' and |" << std::endl;
356 std::cout <<
"| one \'z\' in any order, the order of the letters decides the |" << std::endl;
357 std::cout <<
"| order of the axes. |" << std::endl;
358 std::cout <<
"| |" << std::endl;
359 std::cout <<
"| -x or --dbFile [DEFAULT: NONE] |" << std::endl;
360 std::cout <<
"| The file name and path to the file where the pre-computed data |" << std::endl;
361 std::cout <<
"| binary database will be saved, or where it will be read from. |" << std::endl;
362 std::cout <<
"| |" << std::endl;
363 std::cout <<
"| --bValues [DEFAULT: 80.0] |" << std::endl;
364 std::cout <<
"| The value to which B-factors of all atoms are set ( meaningful |" << std::endl;
365 std::cout <<
"| only for PDB files in the input, igored otherwise ). |" << std::endl;
366 std::cout <<
"| |" << std::endl;
367 std::cout <<
"| --bChange [DEFAULT: 0.0] |" << std::endl;
368 std::cout <<
"| The value by which B-factors of density map are to be changed, |" << std::endl;
369 std::cout <<
"| i.e. sharpening or blurring for maps. |" << std::endl;
370 std::cout <<
"| |" << std::endl;
371 std::cout <<
"| --sphDistance [DEFAULT: AUTO] |" << std::endl;
372 std::cout <<
"| The distance between consecutive concentric spheres used for |" << std::endl;
373 std::cout <<
"| the spherical harmonics coefficient decomposition. |" << std::endl;
374 std::cout <<
"| |" << std::endl;
375 std::cout <<
"| --sphNumber [DEFAULT: AUTO] |" << std::endl;
376 std::cout <<
"| Maximum nuber of spheres to use for spherical harmonics |" << std::endl;
377 std::cout <<
"| coefficients decomposition. |" << std::endl;
378 std::cout <<
"| |" << std::endl;
379 std::cout <<
"| --mapMaskThres [DEFAULT: 3.0] |" << std::endl;
380 std::cout <<
"| The number of interquartile ranges from median to use as a |" << std::endl;
381 std::cout <<
"| threshold for masking maps. |" << std::endl;
382 std::cout <<
"| |" << std::endl;
383 std::cout <<
"| --mapMaskBlur [DEFAULT: 500.0] |" << std::endl;
384 std::cout <<
"| The amount of blurring to be done to the map in order to create |" << std::endl;
385 std::cout <<
"| a mask. |" << std::endl;
386 std::cout <<
"| |" << std::endl;
387 std::cout <<
"| --cellBorderSpace [DEFAULT: 8.0] |" << std::endl;
388 std::cout <<
"| The amount of extra space between cells to avoid between cell |" << std::endl;
389 std::cout <<
"| interactions. |" << std::endl;
390 std::cout <<
"| |" << std::endl;
391 std::cout <<
"| --fPower [DEFAULT: 1.0] |" << std::endl;
392 std::cout <<
"| The power to which Fourier coefficients should be raised when |" << std::endl;
393 std::cout <<
"| computing the theorerical maps and dealing with experimental |" << std::endl;
394 std::cout <<
"| maps. |" << std::endl;
395 std::cout <<
"| |" << std::endl;
396 std::cout <<
"| --mPower [DEFAULT: 1.0] |" << std::endl;
397 std::cout <<
"| The weighting parameter for the cross-correlation descriptor. |" << std::endl;
398 std::cout <<
"| |" << std::endl;
399 std::cout <<
"| --peakSize [DEFAULT: 1] |" << std::endl;
400 std::cout <<
"| The number of points in every direction from peak that have to |" << std::endl;
401 std::cout <<
"| have lesser value for the peak to be valid. |" << std::endl;
402 std::cout <<
"| |" << std::endl;
403 std::cout <<
"| --peakThres [DEFAULT: 3.0] |" << std::endl;
404 std::cout <<
"| The number of interquartile ranges from median to use as a |" << std::endl;
405 std::cout <<
"| threshold for separating \'real\' peaks from \'false\' peaks. |" << std::endl;
406 std::cout <<
"| |" << std::endl;
407 std::cout <<
"| --peakMinSim [DEFAULT: 0.2] |" << std::endl;
408 std::cout <<
"| The minimum similarity measure distasnce a missing peak has to |" << std::endl;
409 std::cout <<
"| have in order to pass and be considered real. |" << std::endl;
410 std::cout <<
"| |" << std::endl;
411 std::cout <<
"| --axisTolerance [DEFAULT: 0.1] |" << std::endl;
412 std::cout <<
"| The tolerance on the symmetry axis direction and angle when |" << std::endl;
413 std::cout <<
"| grouping peaks by their axes. |" << std::endl;
414 std::cout <<
"| |" << std::endl;
415 std::cout <<
"| --symGap [DEFAULT: 0.2] |" << std::endl;
416 std::cout <<
"| The percentage difference between consecutive C symmetry |" << std::endl;
417 std::cout <<
"| heights in a list for the lesser not to be reported. |" << std::endl;
418 std::cout <<
"| |" << std::endl;
419 std::cout <<
"| --CCThres [DEFAULT: -999.9] |" << std::endl;
420 std::cout <<
"| The threshold on the cross-correlation descriptor which, if |" << std::endl;
421 std::cout <<
"| higher than the value for a pair of structures, will cause this |" << std::endl;
422 std::cout <<
"| pair not to be considered further. This is used for |" << std::endl;
423 std::cout <<
"| hierarchical distances computation. |" << std::endl;
424 std::cout <<
"| |" << std::endl;
425 std::cout <<
"| --TSThres [DEFAULT: -999.9] |" << std::endl;
426 std::cout <<
"| The threshold on the trace sigma descriptor which, if higher |" << std::endl;
427 std::cout <<
"| than the value for a pair of structures, will cause this pair |" << std::endl;
428 std::cout <<
"| not to be considered further. This is used for hierarchical |" << std::endl;
429 std::cout <<
"| distances computation. |" << std::endl;
430 std::cout <<
"| |" << std::endl;
431 std::cout <<
"| --mFrag [DEFAULT: 0.0] |" << std::endl;
432 std::cout <<
"| If the fragmentation of clearmap is required, use this flag to |" << std::endl;
433 std::cout <<
"| precede the box size in angstroms. Leave empty or 0 if no |" << std::endl;
434 std::cout <<
"| fragmentation is required. |" << std::endl;
435 std::cout <<
"| |" << std::endl;
436 std::cout <<
"| --mBoxFrac [DEFAULT: 0.5] |" << std::endl;
437 std::cout <<
"| The fraction of the fragmentation box that needs to have |" << std::endl;
438 std::cout <<
"| (i.e. be within mask) in order for the box to be outputted. |" << std::endl;
439 std::cout <<
"| |" << std::endl;
440 std::cout <<
"| --mBoxPath [DEFAULT: ./mapFrag] |" << std::endl;
441 std::cout <<
"| The filename (including path) to where the fragmented map boxes |" << std::endl;
442 std::cout <<
"| should be saved. This name will be followed by _ and an index |" << std::endl;
443 std::cout <<
"| for each outputted box. |" << std::endl;
444 std::cout <<
"| |" << std::endl;
445 std::cout <<
"| --dbSizeLim [DEFAULT: 0.2] |" << std::endl;
446 std::cout <<
"| The percentage tolerance on each dimmension when comparing |" << std::endl;
447 std::cout <<
"| whole database against one structure. I.e. value of 0.1 means |" << std::endl;
448 std::cout <<
"| that if dimmensions of one are 10x10x10, then only database |" << std::endl;
449 std::cout <<
"| entries with dimmensions between 9 and 11 will be considered. |" << std::endl;
450 std::cout <<
"| |" << std::endl;
451 std::cout <<
"| --rotAng [DEFAULT: 0.0] |" << std::endl;
452 std::cout <<
"| The angle (in radians) by which the map should be rotated along |" << std::endl;
453 std::cout <<
"| the rotation axis. |" << std::endl;
454 std::cout <<
"| |" << std::endl;
455 std::cout <<
"| --rotX [DEFAULT: 0.0] |" << std::endl;
456 std::cout <<
"| The X axis element of the the rotation axis along which the map |" << std::endl;
457 std::cout <<
"| should be rotated. |" << std::endl;
458 std::cout <<
"| |" << std::endl;
459 std::cout <<
"| --rotY [DEFAULT: 0.0] |" << std::endl;
460 std::cout <<
"| The Y axis element of the the rotation axis along which the map |" << std::endl;
461 std::cout <<
"| should be rotated. |" << std::endl;
462 std::cout <<
"| |" << std::endl;
463 std::cout <<
"| --rotZ [DEFAULT: 0.0] |" << std::endl;
464 std::cout <<
"| The Z axis element of the the rotation axis along which the map |" << std::endl;
465 std::cout <<
"| should be rotated. |" << std::endl;
466 std::cout <<
"| |" << std::endl;
467 std::cout <<
"| --trsX [DEFAULT: 0.0] |" << std::endl;
468 std::cout <<
"| The X axis element of the the translation vector by which the |" << std::endl;
469 std::cout <<
"| map should be translated. |" << std::endl;
470 std::cout <<
"| |" << std::endl;
471 std::cout <<
"| --trsY [DEFAULT: 0.0] |" << std::endl;
472 std::cout <<
"| The Y axis element of the the translation vector by which the |" << std::endl;
473 std::cout <<
"| map should be translated. |" << std::endl;
474 std::cout <<
"| |" << std::endl;
475 std::cout <<
"| --trsZ [DEFAULT: 0.0] |" << std::endl;
476 std::cout <<
"| The Z axis element of the the translation vector by which the |" << std::endl;
477 std::cout <<
"| map should be translated. |" << std::endl;
478 std::cout <<
"| |" << std::endl;
479 std::cout <<
"| |" << std::endl;
480 std::cout <<
"| GENERAL OPTIONS: |" << std::endl;
481 std::cout <<
"| |" << std::endl;
482 std::cout <<
"| -h or --help |" << std::endl;
483 std::cout <<
"| Prints this help dialogue. |" << std::endl;
484 std::cout <<
"| |" << std::endl;
485 std::cout <<
"| -v or --version |" << std::endl;
486 std::cout <<
"| Prints the version of the code. |" << std::endl;
487 std::cout <<
"| |" << std::endl;
488 std::cout <<
"| -V or --verbose |" << std::endl;
489 std::cout <<
"| Makes the software report current progress. |" << std::endl;
490 std::cout <<
"| |" << std::endl;
491 std::cout <<
"===============================================================================" << std::endl << std::endl;
534 *heading = atan2( mat02, mat22 );
535 *attitude = M_PI / 2.0;
543 *heading = atan2 ( mat02, mat22 );
544 *attitude = -M_PI / 2.0;
550 *heading = atan2 ( -mat20, mat00 );
551 *bank = atan2 ( -mat12, mat11 );
552 *attitude = asin ( mat01 );
582 double c1 = cos ( heading / 2.0 );
583 double c2 = cos ( attitude / 2.0 );
584 double c3 = cos ( bank / 2.0 );
585 double s1 = sin ( heading / 2.0 );
586 double s2 = sin ( attitude / 2.0 );
587 double s3 = sin ( bank / 2.0 );
590 *X = s1 * s2 * c3 + c1 * c2 * s3;
591 *Y = s1 * c2 * c3 + c1 * s2 * s3;
592 *Z = c1 * s2 * c3 - s1 * c2 * s3;
595 double norm = pow ( *X, 2.0 ) + pow ( *Y, 2.0 ) + pow ( *Z, 2.0 );
608 norm = sqrt ( norm );
630 std::vector< std::vector<double> > matHlp;
631 std::vector<double> rowHlp;
632 rowHlp.emplace_back ( 0.0 );
633 rowHlp.emplace_back ( 0.0 );
634 rowHlp.emplace_back ( 0.0 );
635 matHlp.emplace_back ( rowHlp );
636 matHlp.emplace_back ( rowHlp );
637 matHlp.emplace_back ( rowHlp );
640 double cAng = cos ( static_cast<double> ( tetrSymm[0] ) );
641 double sAng = sin ( static_cast<double> ( tetrSymm[0] ) );
642 double tAng = 1.0 - cAng;
644 matHlp.at(0).at(0) = cAng + tetrSymm[1] * tetrSymm[1] * tAng;
645 matHlp.at(1).at(1) = cAng + tetrSymm[2] * tetrSymm[2] * tAng;
646 matHlp.at(2).at(2) = cAng + tetrSymm[3] * tetrSymm[3] * tAng;
648 double tmp1 = tetrSymm[1] * tetrSymm[2] * tAng;
649 double tmp2 = tetrSymm[3] * sAng;
650 matHlp.at(1).at(0) = tmp1 + tmp2;
651 matHlp.at(0).at(1) = tmp1 - tmp2;
653 tmp1 = tetrSymm[1] * tetrSymm[3] * tAng;
654 tmp2 = tetrSymm[2] * sAng;
655 matHlp.at(2).at(0) = tmp1 - tmp2;
656 matHlp.at(0).at(2) = tmp1 + tmp2;
658 tmp1 = tetrSymm[2] * tetrSymm[3] * tAng;
659 tmp2 = tetrSymm[1] * sAng;
660 matHlp.at(2).at(1) = tmp1 + tmp2;
661 matHlp.at(1).at(2) = tmp1 - tmp2;
683 std::array<double,5> ret;
684 double epsilon = 0.01;
685 double epsilon2 = 0.1;
688 if ( ( std::abs ( rotMat.at(0).at(1) - rotMat.at(1).at(0) ) < epsilon ) &&
689 ( std::abs ( rotMat.at(0).at(2) - rotMat.at(2).at(0) ) < epsilon ) &&
690 ( std::abs ( rotMat.at(1).at(2) - rotMat.at(2).at(1) ) < epsilon ) )
693 if ( ( std::abs ( rotMat.at(0).at(1) + rotMat.at(1).at(0) ) < epsilon2 ) &&
694 ( std::abs ( rotMat.at(0).at(2) + rotMat.at(2).at(0) ) < epsilon2 ) &&
695 ( std::abs ( rotMat.at(1).at(2) + rotMat.at(2).at(1) ) < epsilon2 ) &&
696 ( std::abs ( rotMat.at(0).at(0) + rotMat.at(1).at(1) + rotMat.at(2).at(2) - 3.0 ) < epsilon2 ) )
711 double xx = ( rotMat.at(0).at(0) + 1.0 ) / 2.0;
712 double yy = ( rotMat.at(1).at(1) + 1.0 ) / 2.0;
713 double zz = ( rotMat.at(2).at(2) + 1.0 ) / 2.0;
714 double xy = ( rotMat.at(0).at(1) + rotMat.at(1).at(0) ) / 4.0;
715 double xz = ( rotMat.at(0).at(2) + rotMat.at(2).at(0) ) / 4.0;
716 double yz = ( rotMat.at(1).at(2) + rotMat.at(2).at(1) ) / 4.0;
718 if ( ( xx > yy ) && ( xx > zz ) )
723 ret[2] = 1.0 / sqrt(2);
724 ret[3] = 1.0 / sqrt(2);
728 ret[1] = sqrt ( xx );
729 ret[2] = xy / ret[1];
730 ret[3] = xz / ret[1];
738 ret[1] = 1.0 / sqrt(2);
740 ret[3] = 1.0 / sqrt(2);
744 ret[2] = sqrt ( yy );
745 ret[1] = xy / ret[2];
746 ret[3] = yz / ret[2];
754 ret[1] = 1.0 / sqrt(2);
755 ret[2] = 1.0 / sqrt(2);
760 ret[3] = sqrt ( zz );
761 ret[1] = xz / ret[3];
762 ret[2] = yz / ret[3];
770 double Angle = std::acos ( ( std::max ( -1.0, std::min ( 3.0, rotMat.at(0).at(0) +
772 rotMat.at(2).at(2) ) ) - 1.0 ) / 2.0 );
782 if ( std::abs ( Angle ) < epsilon )
789 ret[1] = rotMat.at(2).at(1) - rotMat.at(1).at(2);
790 ret[2] = rotMat.at(0).at(2) - rotMat.at(2).at(0);
791 ret[3] = rotMat.at(1).at(0) - rotMat.at(0).at(1);
792 double normFactor = pow ( ret[1], 2.0 ) + pow ( ret[2], 2.0 ) + pow ( ret[3], 2.0 );
794 if ( normFactor > epsilon )
796 normFactor = sqrt ( normFactor );
797 ret[1] /= normFactor;
798 ret[2] /= normFactor;
799 ret[3] /= normFactor;
833 bool AngleOnly =
false )
836 double mat00 = cos ( eulAlpha ) * cos ( eulBeta ) * cos ( eulGamma ) - sin ( eulAlpha ) * sin ( eulGamma );
837 double mat11 = -sin ( eulAlpha ) * cos ( eulBeta ) * sin ( eulGamma ) + cos ( eulAlpha ) * cos ( eulGamma );
838 double mat22 = cos ( eulBeta );
841 *Angle = std::acos ( ( std::max ( -1.0, std::min ( 3.0, mat00 + mat11+ mat22 ) ) - 1.0 ) / 2.0 );
844 if ( std::abs ( *Angle ) < 0.01 )
861 double mat01 = sin ( eulAlpha ) * cos ( eulBeta ) * cos ( eulGamma ) + cos ( eulAlpha ) * sin ( eulGamma );
862 double mat02 = -sin ( eulBeta ) * cos ( eulGamma );
863 double mat10 = -cos ( eulAlpha ) * cos ( eulBeta ) * sin ( eulGamma ) - sin ( eulAlpha ) * cos ( eulGamma );
864 double mat12 = sin ( eulBeta ) * sin ( eulGamma );
865 double mat20 = cos ( eulAlpha ) * sin ( eulBeta );
866 double mat21 = sin ( eulAlpha ) * sin ( eulBeta );
872 double normFactor = pow ( *X, 2.0 ) + pow ( *Y, 2.0 ) + pow ( *Z, 2.0 );
874 if ( normFactor > 0.01 )
876 normFactor = sqrt ( normFactor );
884 double heading, attitude, bank;
888 &heading, &attitude, &bank );
925 std::array<double,5> aaRepr = std::array<double,5> { { 0.0, 0.0, 0.0, 0.0, 0.0 } };
933 *eulAlpha = atan2 ( rMat.at(2).at(1), rMat.at(2).at(0) );
934 *eulBeta = acos ( rMat.at(2).at(2) );
935 *eulGamma = atan2 ( rMat.at(1).at(2), -rMat.at(0).at(2) );
957 inline std::array<double,5>
getAxisAngleFromSymmetryAxes ( std::vector<std::vector<double>> symAxes, std::vector<std::vector<double>> basisAxes,
unsigned int order1,
unsigned int order2 )
960 std::array<double,5> ret;
961 std::vector<std::vector<double>> fullSymmetryAxes, rotMatrix;
962 std::vector<double> hlpVec;
965 hlpVec.emplace_back ( 0.0 );
966 hlpVec.emplace_back ( 0.0 );
967 hlpVec.emplace_back ( 0.0 );
969 fullSymmetryAxes.emplace_back ( hlpVec );
970 fullSymmetryAxes.emplace_back ( hlpVec );
971 fullSymmetryAxes.emplace_back ( hlpVec );
973 rotMatrix.emplace_back ( hlpVec );
974 rotMatrix.emplace_back ( hlpVec );
975 rotMatrix.emplace_back ( hlpVec );
978 if ( symAxes.at(0).size() < 2 )
981 fullSymmetryAxes.at(0).at(0) = symAxes.at(0).at(0);
982 fullSymmetryAxes.at(1).at(0) = symAxes.at(1).at(0);
983 fullSymmetryAxes.at(2).at(0) = symAxes.at(2).at(0);
986 double sum = sqrt ( pow ( fullSymmetryAxes.at(0).at(0), 2.0 ) +
987 pow ( fullSymmetryAxes.at(1).at(0), 2.0 ) +
988 pow ( fullSymmetryAxes.at(2).at(0), 2.0 ) );
989 fullSymmetryAxes.at(0).at(0) /= sum;
990 fullSymmetryAxes.at(1).at(0) /= sum;
991 fullSymmetryAxes.at(2).at(0) /= sum;
994 if ( ( fullSymmetryAxes.at(0).at(0) > fullSymmetryAxes.at(1).at(0) ) &&
995 ( fullSymmetryAxes.at(0).at(0) > fullSymmetryAxes.at(2).at(0) ) )
997 fullSymmetryAxes.at(0).at(1) = 1.0;
1000 if ( ( fullSymmetryAxes.at(1).at(0) > fullSymmetryAxes.at(0).at(0) ) &&
1001 ( fullSymmetryAxes.at(1).at(0) > fullSymmetryAxes.at(2).at(0) ) )
1003 fullSymmetryAxes.at(1).at(1) = 1.0;
1006 if ( ( fullSymmetryAxes.at(2).at(0) > fullSymmetryAxes.at(0).at(0) ) &&
1007 ( fullSymmetryAxes.at(2).at(0) > fullSymmetryAxes.at(1).at(0) ) )
1009 fullSymmetryAxes.at(2).at(1) = 1.0;
1015 fullSymmetryAxes.at(0).at(0) = symAxes.at(0).at(0);
1016 fullSymmetryAxes.at(1).at(0) = symAxes.at(1).at(0);
1017 fullSymmetryAxes.at(2).at(0) = symAxes.at(2).at(0);
1019 fullSymmetryAxes.at(0).at(1) = symAxes.at(0).at(1);
1020 fullSymmetryAxes.at(1).at(1) = symAxes.at(1).at(1);
1021 fullSymmetryAxes.at(2).at(1) = symAxes.at(2).at(1);
1024 double sum = sqrt ( pow ( fullSymmetryAxes.at(0).at(0), 2.0 ) +
1025 pow ( fullSymmetryAxes.at(1).at(0), 2.0 ) +
1026 pow ( fullSymmetryAxes.at(2).at(0), 2.0 ) );
1027 fullSymmetryAxes.at(0).at(0) /= sum;
1028 fullSymmetryAxes.at(1).at(0) /= sum;
1029 fullSymmetryAxes.at(2).at(0) /= sum;
1031 sum = sqrt ( pow ( fullSymmetryAxes.at(0).at(1), 2.0 ) +
1032 pow ( fullSymmetryAxes.at(1).at(1), 2.0 ) +
1033 pow ( fullSymmetryAxes.at(2).at(1), 2.0 ) );
1034 fullSymmetryAxes.at(0).at(1) /= sum;
1035 fullSymmetryAxes.at(1).at(1) /= sum;
1036 fullSymmetryAxes.at(2).at(1) /= sum;
1040 double dotUV = fullSymmetryAxes.at(0).at(0) * fullSymmetryAxes.at(0).at(1) +
1041 fullSymmetryAxes.at(1).at(0) * fullSymmetryAxes.at(1).at(1) +
1042 fullSymmetryAxes.at(2).at(0) * fullSymmetryAxes.at(2).at(1);
1043 double dotUU = fullSymmetryAxes.at(0).at(1) * fullSymmetryAxes.at(0).at(1) +
1044 fullSymmetryAxes.at(1).at(1) * fullSymmetryAxes.at(1).at(1) +
1045 fullSymmetryAxes.at(2).at(1) * fullSymmetryAxes.at(2).at(1);
1046 double projFrac = dotUV / dotUU;
1048 fullSymmetryAxes.at(0).at(1) -= ( projFrac * fullSymmetryAxes.at(0).at(0) );
1049 fullSymmetryAxes.at(1).at(1) -= ( projFrac * fullSymmetryAxes.at(1).at(0) );
1050 fullSymmetryAxes.at(2).at(1) -= ( projFrac * fullSymmetryAxes.at(2).at(0) );
1053 fullSymmetryAxes.at(0).at(2) = fullSymmetryAxes.at(1).at(1) * fullSymmetryAxes.at(2).at(0) - fullSymmetryAxes.at(2).at(1) * fullSymmetryAxes.at(1).at(0);
1054 fullSymmetryAxes.at(1).at(2) = fullSymmetryAxes.at(2).at(1) * fullSymmetryAxes.at(0).at(0) - fullSymmetryAxes.at(0).at(1) * fullSymmetryAxes.at(2).at(0);
1055 fullSymmetryAxes.at(2).at(2) = fullSymmetryAxes.at(0).at(1) * fullSymmetryAxes.at(1).at(0) - fullSymmetryAxes.at(1).at(1) * fullSymmetryAxes.at(0).at(0);
1059 double x0 = basisAxes.at(0).at(0);
1060 double x1 = basisAxes.at(1).at(0);
1061 double x2 = basisAxes.at(2).at(0);
1063 double y0 = basisAxes.at(0).at(1);
1064 double y1 = basisAxes.at(1).at(1);
1065 double y2 = basisAxes.at(2).at(1);
1068 double u0 = fullSymmetryAxes.at(0).at(order1);
1069 double u1 = fullSymmetryAxes.at(1).at(order1);
1070 double u2 = fullSymmetryAxes.at(2).at(order1);
1072 double v0 = fullSymmetryAxes.at(0).at(order2);
1073 double v1 = fullSymmetryAxes.at(1).at(order2);
1074 double v2 = fullSymmetryAxes.at(2).at(order2);
1077 rotMatrix.at(0).at(0) = x0 * u0 + x1 * u1 + x2 * u2;
1078 rotMatrix.at(1).at(0) = y0 * u0 + y1 * u1 + y2 * u2;
1079 rotMatrix.at(2).at(0) = ( x0 * y2 - x2 * y1 ) * u0 + ( x2 * y0 - x0 * y2 ) * u1 + ( x0 * y1 - x1 * y0 ) * u2;
1081 rotMatrix.at(0).at(1) = x0 * v0 + x1 * v1 + x2 * v2;
1082 rotMatrix.at(1).at(1) = y0 * v0 + y1 * v1 + y2 * v2;
1083 rotMatrix.at(2).at(1) = ( x0 * y2 - x2 * y1 ) * v0 + ( x2 * y0 - x0 * y2 ) * v1 + ( x0 * y1 - x1 * y0 ) * v2;
1085 rotMatrix.at(0).at(2) = x0 * ( u1 * v2 - u2 * v1 ) + x1 * ( u2 * v0 - u0 * v2 ) + x2 * ( u0 * v1 - u1 * v0 );
1086 rotMatrix.at(1).at(2) = y0 * ( u1 * v2 - u2 * v1 ) + y1 * ( u2 * v0 - u0 * v2 ) + y2 * ( u0 * v1 - u1 * v0 );
1087 rotMatrix.at(2).at(2) = ( x0 * y2 - x2 * y1 ) * ( u1 * v2 - u2 * v1 ) + ( x2 * y0 - x0 * y2 ) * ( u2 * v0 - u0 * v2 ) + ( x0 * y1 - x1 * y0 ) * ( u0 * v1 - u1 * v0 );
1096 static std::vector<double> glIntMaxDists = { +999.9,
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std::array< double, 5 > getAxisAngleFromSymmetryAxes(std::vector< std::vector< double >> symAxes, std::vector< std::vector< double >> basisAxes, unsigned int order1, unsigned int order2)
This function takes a set of one or two axes and a set of three basis vector axes, returning the angle-axis representation of the rotation required to align the input axes to the input basis axes.
void getAxisAngleFromEuler(double eulAlpha, double eulBeta, double eulGamma, double *X, double *Y, double *Z, double *Angle, bool AngleOnly=false)
This function does the conversion from ZXZ Euler angles to the angle-axis rotation representation...
std::string to_string_with_precision(const T val, const int precision=6)
Function for converting various types to string with definable precision.
void getAxisOnlyFromAirplaneEuler(double heading, double attitude, double bank, double *X, double *Y, double *Z)
This function provides the conversion from airplane converntion Euler angles to the axis of the Axis-...
void getEulerFromAxisAngle(double *eulAlpha, double *eulBeta, double *eulGamma, double X, double Y, double Z, double Angle)
This function does the conversion from ZXZ Euler angles to the angle-axis rotation representation...
void printHelp()
This function prints the help dialogue and terminates.
std::array< double, 2 > complexMultiplication(double *r1, double *i1, double *r2, double *i2)
Function to multiply two complex numbers.
void getAirplaneEulerFromMatrix(double mat00, double mat01, double mat02, double mat10, double mat11, double mat12, double mat20, double mat21, double mat22, double *heading, double *attitude, double *bank)
This function converts the rotation matrix to the airplane convention Euler angles.
double complexMultiplicationConjugReal(double *r1, double *i1, double *r2, double *i2)
Function to multiply two complex numbers where the second number is conjugated before the multiplicat...
std::vector< std::vector< double > > getMatrixFromAxisAngle(std::array< double, 5 > tetrSymm)
This function finds the rotation matrix from the angle-axis representation.
std::array< double, 2 > complexMultiplicationConjug(double *r1, double *i1, double *r2, double *i2)
Function to multiply two complex numbers where the second number is conjugated before the multiplicat...
double roundDouble(double val)
Function for converting various types to string with definable precision.
double pearsonCorrCoeff(double *valSet1, double *valSet2, unsigned int length)
Function for computing the Pearson correlation coefficient.
double complexMultiplicationReal(double *r1, double *i1, double *r2, double *i2)
Function to multiply two complex numbers, returning only the real part of the result.
std::array< double, 5 > getAxisAngleFromRotationMatrix(std::vector< std::vector< double > > rotMat)
This function converts rotation matrix to the axis-angle ProSHADE representation. ...