1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538
|
/*
A* -------------------------------------------------------------------
B* This file contains source code for the PyMOL computer program
C* Copyright (c) Schrodinger, LLC.
D* -------------------------------------------------------------------
E* It is unlawful to modify or remove this copyright notice.
F* -------------------------------------------------------------------
G* Please see the accompanying LICENSE file for further information.
H* -------------------------------------------------------------------
I* Additional authors of this source file include:
-*
-*
-*
Z* -------------------------------------------------------------------
*/
#ifndef _H_Vector
#define _H_Vector
#include"os_predef.h"
#include"os_gl.h"
#include<math.h>
#include <cassert>
#include <algorithm>
/* NOTE THIS VERSION USES RADIANS BY DEFAULT! */
/* NOTE: Matrices are assumed to be row-major (C-like not
* OpenGL-like) unless explictly labeled as per the following
* conventions:
*
* row-major: 33f, 33d, 44f, 44d, R33f, R33d, R44f, R44d
* column-major: C33f, C33d, C44f, C44d
*/
#define cPI 3.14159265358979323846 /* pi */
#define GET_BIT(val, bit) (((val) >> (bit)) & 1)
#define SET_BIT(val, bit) (val) |= (1 << (bit))
#define SET_BIT_OFF(val, bit) (val) &= ~(1 << (bit))
#define SET_BIT_TO(val, bit, v) {if(v) SET_BIT(val, bit); else SET_BIT_OFF(val, bit);}
short countBits(unsigned long bits);
short countBitsInt(int bits);
typedef float Vector3f[3]; /* for local vars only - use float* for parameters */
typedef float Vector4f[4];
typedef int Vector3i[3];
typedef float Matrix33f[3][3];
typedef double Matrix33d[3][3];
typedef float Matrix53f[5][3];
typedef double Matrix53d[5][3];
unsigned int optimizer_workaround1u(unsigned int value);
float get_random0to1f(void);
float deg_to_rad(float angle);
float rad_to_deg(float angle);
void normalize23f(const float *v1, float *v2);
void normalize2f(float *v1);
void normalize4f(float *v1);
void clamp3f(float *v1);
void get_divergent3f(const float *src, float *dst);
void get_random3f(float *x);
void scatter3f(float *v, float weight);
void wiggle3f(float *v, const float *p, const float *s);
void extrapolate3f(const float *v1, const float *unit, float *result);
void mix3f(const float *v1, const float *v2, float fxn, float *v3);
void mix3d(const double *v1, const double *v2, double fxn, double *v3);
void get_system3f(float *x, float *y, float *z); /* make random system */
void get_system1f3f(float *x, float *y, float *z); /* make system in direction of x */
void get_system2f3f(float *x, float *y, float *z); /* make system in direction of x, perp to x,y */
double distance_line2point3f(const float *base, const float *normal, const float *point,
float *alongNormalSq);
double distance_halfline2point3f(const float *base, const float *normal, const float *point,
float *alongNormalSq);
int equal3f(const float *v1, const float *v2);
int pymol_roundf(float f);
float get_angle3f(const float *v1, const float *v2);
float get_dihedral3f(const float *v0, const float *v1, const float *v2, const float *v3);
void min3f(const float *v1, const float *v2, float *v3);
void max3f(const float *v1, const float *v2, float *v3);
void dump3i(const int *v, const char *prefix);
void dump2f(const float *v, const char *prefix);
void dump3f(const float *v, const char *prefix);
void dump3d(const double *v, const char *prefix);
void dump4f(const float *v, const char *prefix);
void dump33f(const float *m, const char *prefix);
void dump33d(const double *m, const char *prefix);
void dump44f(const float *m, const char *prefix);
void dump44d(const double *m, const char *prefix);
void copy44f(const float *src, float *dst);
void copy44d(const double *src, double *dst);
void identity33f(float *m1);
void identity33d(double *m);
void identity44f(float *m1);
void identity44d(double *m1);
bool is_identityf(int n, const float *m, float threshold=1.0E-6F);
bool is_allclosef(int nrow,
const float *m1, int ncol1,
const float *m2, int ncol2, float threshold=1.0E-6F);
bool is_diagonalf(int nrow,
const float *m, int ncol=0, float threshold=1.0E-6F);
double determinant33f(const float *m, int ncol=3);
void glOrtho44f(float *m1,
GLfloat left, GLfloat right,
GLfloat bottom, GLfloat top,
GLfloat nearVal, GLfloat farVal);
void glFrustum44f(float *m1,
GLfloat left, GLfloat right,
GLfloat bottom, GLfloat top,
GLfloat nearVal, GLfloat farVal);
void copy44f44f(const float *src, float *dst);
void copy44d44f(const double *src, float *dst);
void copy44f44d(const float *src, double *dst);
void copy44d33f(const double *src, float *dst);
void copy44f33f(const float *src, float *dst);
void copy33f44d(const float *src, double *dst);
void copy33f44f(const float *src, float *dst);
void copy3d3f(const double *v1, float *v2);
void copy3f3d(const float *v1, double *v2);
/* in the following matrix multiplies and transformations:
the last two matrices can be the same matrix! */
void transpose33f33f(const float *m1, float *m2);
void transpose33d33d(const double *m1, double *m2);
void transpose44f44f(const float *m1, float *m2);
void transpose44d44d(const double *m1, double *m2);
void transform33f3f(const float *m1, const float *m2, float *m3);
void transform33Tf3f(const float *m1, const float *m2, float *m3); /* uses transpose */
void transform44f3f(const float *m1, const float *m2, float *m3);
void transform44f4f(const float *m1, const float *m2, float *m3);
void transform44d3f(const double *m1, const float *m2, float *m3);
void transform44d3d(const double *m1, const double *m2, double *m3);
void inverse_transformC44f3f(const float *m1, const float *m2, float *m3);
void inverse_transform44f3f(const float *m1, const float *m2, float *m3);
void inverse_transform44d3f(const double *m1, const float *m2, float *m3);
void inverse_transform44d3d(const double *m1, const double *m2, double *m3);
void transform44f3fas33f3f(const float *m1, const float *m2, float *m3);
void transform44d3fas33d3f(const double *m1, const float *m2, float *m3);
void multiply33f33f(const float *m1, const float *m2, float *m3);
void multiply33d33d(const double *m1, const double *m2, double *m3);
/* as matrix types */
void matrix_transform33f3f(const Matrix33f m1, const float *v1, float *v2);
void matrix_inverse_transform33f3f(const Matrix33f m1, const float *v1, float *v2);
void rotation_to_matrix33f(const float *axis, float angle, Matrix33f mat);
void matrix_multiply33f33f(Matrix33f m1, Matrix33f m2, Matrix33f m3);
void matrix_multiply33d33d(Matrix33d m1, Matrix33d m2, Matrix33d m3);
/* A 4x4 TTT matrix is really a 3x3 rotation matrix with two translation vectors:
(1) a pre-translation stored in forth row, first three columns.
(2) and a post-translation stored in forth column, first three rows.
There are certain cases where this representation is more convenient.
*/
void combineTTT44f44f(const float *m1, const float *m2, float *m3);
void transformTTT44f3f(const float *m1, const float *m2, float *m3);
void transform_normalTTT44f3f(const float *m1, const float *m2, float *m3);
void initializeTTT44f(float *m);
void multiply44d44d44d(const double *left, const double *right, double *product);
void left_multiply44d44d(const double *left, double *right);
void right_multiply44d44d(double *left, const double *right);
void multiply44f44f44f(const float *left, const float *right, float *product);
void left_multiply44f44f(const float *left, float *right);
void right_multiply44f44f(float *left, const float *right);
void reorient44d(double *matrix);
void recondition33d(double *matrix);
void recondition44d(double *matrix);
/* invert a 4x4 homogenous that contains just rotation & tranlation
(e.g. no scaling & fourth row is 0,0,0,1) */
void invert_special44d44d(const double *original, double *inv);
void invert_special44f44f(const float *original, float *inv);
void invert_rotation_only44d44d(const double *original, double *inv);
void convertTTTfR44d(const float *ttt, double *homo);
void convertTTTfR44f(const float *ttt, float *homo);
void convertR44dTTTf(const double *homo, float *ttt);
void convert44d44f(const double *dbl, float *flt);
void convert44f44d(const float *flt, double *dbl);
void get_rotation_about3f3fTTTf(float angle, const float *dir, const float *origin, float *ttt);
/* end revised matrix routines */
/*------------------------------------------------------------------------*/
/* OLD MATRIX STUFF below NEEDS REWORKING */
void rotation_matrix3f(float angle, float x, float y, float z, float *m);
typedef float *oMatrix5f[5]; /* PHASE THESE OUT! - THEY CAUSE PROBLEMS! */
typedef float *oMatrix3f[3];
typedef float *oMatrix3d[3];
/*void matcopy ( oMatrix5f to, oMatrix5f from );
void mattran ( oMatrix5f nm, oMatrix5f om, int axis, float dist );
void matrot ( oMatrix5f nm, oMatrix5f om, int axis, float angle );*/
void matrix_to_rotation(Matrix53f rot, float *axis, float *angle);
void rotation_to_matrix(Matrix53f rot, const float *axis, float angle);
void transform3d3f(const oMatrix3d m1, const float *v1, float *v2);
void transform33d3f(const Matrix33d m1, const float *v1, float *v2);
void transform5f3f(const oMatrix5f m, const float *v1, float *v2);
void mult4f(const float *vsrc, float val, float *vdest);
void mult3f(const float *vsrc, float val, float *vdest);
float max3(float val1, float val2, float val3);
float ave3(float val1, float val2, float val3);
float ave2(float val1, float val2);
void white4f(float *rgba, float value);
void add4f(const float *v1, const float *v2, float *sum);
int countchrs(const char *str, char ch);
float smooth(float x, float power);
void subdivide(int n, float *x, float *y);
//-------------------------------------------------------------------------
// Small inline functions
// (many of these were macros up to PyMOL 1.7.6)
//-------------------------------------------------------------------------
inline void set3f(float * v1, float x, float y, float z) {
v1[0] = x;
v1[1] = y;
v1[2] = z;
}
template <typename T>
inline void zero3(T * v1) {
v1[0] = 0;
v1[1] = 0;
v1[2] = 0;
}
#define zero3f zero3
#define zero3i zero3
inline void ones3f(float * v1) {
v1[0] = 1.0F;
v1[1] = 1.0F;
v1[2] = 1.0F;
}
/**
* Sets the values of the second vector to the additive inverses of each
* respective value of the first vector, leaving the first vector unchanged.
* @param v1 an array of three constant floats
* @param v2 an array of three constant floats
*/
inline void invert3f3f(const float * v1, float * v2) {
v2[0] = -v1[0];
v2[1] = -v1[1];
v2[2] = -v1[2];
}
inline void invert3f(float * v) {
invert3f3f(v, v);
}
template <typename S, typename D>
void copyN(const S * src, D * dst, int N) {
for (int i = 0; i < N; ++i)
dst[i] = src[i];
}
template <typename S, typename D>
void copy2(const S * src, D * dst) {
dst[0] = src[0];
dst[1] = src[1];
}
template <typename S, typename D>
void copy3(const S * src, D * dst) {
dst[0] = src[0];
dst[1] = src[1];
dst[2] = src[2];
}
template <typename S, typename D>
void copy4(const S * src, D * dst) {
dst[0] = src[0];
dst[1] = src[1];
dst[2] = src[2];
dst[3] = src[3];
}
#define copy2f copy2<float, float>
#define copy3f copy3
#define copy3d copy3<double, double>
#define copy4f copy4
namespace pymol
{
//! Dot product of two 3-dimensional vectors
template <typename T> T dot_product3(const T* v1, const T* v2)
{
return v1[0] * v2[0] + v1[1] * v2[1] + v1[2] * v2[2];
}
//! Square root of v, or 0 for negative v.
template <typename T> T sqrt1(T v)
{
return (v > 0) ? sqrt(v) : 0;
}
//! v3 = v1 + v2
template <typename S1, typename S2, typename D>
void add3(const S1* v1, const S2* v2, D* v3)
{
v3[0] = v1[0] + v2[0];
v3[1] = v1[1] + v2[1];
v3[2] = v1[2] + v2[2];
}
//! v3 = v1 - v2
template <typename S1, typename S2, typename D>
void subtract3(const S1* v1, const S2* v2, D* v3)
{
v3[0] = v1[0] - v2[0];
v3[1] = v1[1] - v2[1];
v3[2] = v1[2] - v2[2];
}
//! Squared length of a 3-dimensional vector
template <typename T> T lengthsq3(const T* v1)
{
return (v1[0] * v1[0]) + (v1[1] * v1[1]) + (v1[2] * v1[2]);
}
//! Length of a 3-dimensional vector
template <typename T> T length3(const T* v1)
{
return sqrt1(lengthsq3(v1));
}
template <typename S, typename F, typename D>
void scale3(const S* v1, F v0, D* v2)
{
v2[0] = v1[0] * v0;
v2[1] = v1[1] * v0;
v2[2] = v1[2] * v0;
}
/**
* Scale v1 to length 1, unless it's a null pointer, then make it length 0.
*/
template <typename T> void normalize3(T* v1)
{
auto const vlen = length3(v1);
if (vlen > 1e-8) {
scale3(v1, 1 / vlen, v1);
} else {
v1[0] = v1[1] = v1[2] = 0;
}
}
/**
* Cross product of two 3-dimensional vectors.
* @param[out] cross Result buffer, must not overlap with v1 or v2
*/
template <typename T> void cross_product3(const T* v1, const T* v2, T* cross)
{
assert(v1 != cross);
assert(v2 != cross);
cross[0] = (v1[1] * v2[2]) - (v1[2] * v2[1]);
cross[1] = (v1[2] * v2[0]) - (v1[0] * v2[2]);
cross[2] = (v1[0] * v2[1]) - (v1[1] * v2[0]);
}
/**
* Same as:
*
* project3f(v1, unit, result);
* subtract3f(v1, result, result);
*/
template <typename T>
void remove_component3(const T *v1, const T *unit, T *result)
{
auto dot = v1[0] * unit[0] + v1[1] * unit[1] + v1[2] * unit[2];
result[0] = v1[0] - unit[0] * dot;
result[1] = v1[1] - unit[1] * dot;
result[2] = v1[2] - unit[2] * dot;
}
template <typename T = double, typename U>
T diffsq3(const U* const v1, const U* const v2)
{
auto const dx = T(v1[0]) - v2[0];
auto const dy = T(v1[1]) - v2[1];
auto const dz = T(v1[2]) - v2[2];
return dz * dz + dy * dy + dx * dx;
}
template <typename T = double, typename U>
T diff3(const U* const v1, const U* const v2)
{
return sqrt1(diffsq3<T>(v1, v2));
}
void meanNx3(float const* data, size_t N, float* out);
} // namespace pymol
#define dot_product3f pymol::dot_product3<float>
#define dot_product3d pymol::dot_product3<double>
#define add3f pymol::add3<float, float, float>
#define add3d pymol::add3<double, double, double>
#define subtract3f pymol::subtract3<float, float, float>
#define lengthsq3f pymol::lengthsq3<float>
#define sqrt1f pymol::sqrt1<float>
#define sqrt1d pymol::sqrt1<double>
#define length3f pymol::length3<float>
#define length3d pymol::length3<double>
#define scale3f pymol::scale3<float, float, float>
#define scale3d pymol::scale3<double, double, double>
#define normalize3f pymol::normalize3<float>
#define normalize3d pymol::normalize3<double>
#define cross_product3f pymol::cross_product3<float>
#define cross_product3d pymol::cross_product3<double>
#define remove_component3f pymol::remove_component3<float>
#define diffsq3f pymol::diffsq3<float, float>
#define diff3f pymol::diff3<double, float>
inline void average3f(const float * v1, const float * v2, float * avg) {
(avg)[0] = ((v1)[0]+(v2)[0])/2;
(avg)[1] = ((v1)[1]+(v2)[1])/2;
(avg)[2] = ((v1)[2]+(v2)[2])/2;
}
inline float length2f(const float * v1) {
return sqrt1f((v1[0] * v1[0]) + (v1[1] * v1[1]));
}
inline bool within3f(const float *v1, const float *v2, float dist)
{
float dx, dy, dz, dist2;
dx = (float) fabs(v1[0] - v2[0]);
dy = (float) fabs(v1[1] - v2[1]);
if(dx > dist)
return (0);
dz = (float) fabs(v1[2] - v2[2]);
dx = dx * dx;
if(dy > dist)
return (0);
dy = dy * dy;
dist2 = dist * dist;
if(dz > dist)
return (0);
return (((dx + dy) + dz * dz) <= dist2);
}
inline bool within3fret(const float *v1, const float *v2, float cutoff,
const float cutoff2, float *diff, float *dist)
{
float dx, dy, dz, dist2;
dx = (float) fabs((diff[0] = v1[0] - v2[0]));
dy = (float) fabs((diff[1] = v1[1] - v2[1]));
if(dx > cutoff)
return 0;
dz = (float) fabs((diff[2] = v1[2] - v2[2]));
dx = dx * dx;
if(dy > cutoff)
return 0;
dy = dy * dy;
if(dz > cutoff)
return 0;
if((dist2 = ((dx + dy) + dz * dz)) > cutoff2)
return 0;
*dist = (float) sqrt1f(dist2);
return 1;
}
/**
* Get the shortest position vector for a plane with position v1 and normal vector v2.
* @param v1 Point on plane
* @param v2 Normal vector of plane
* @param[out] proj Point on plane, collinear with v2
* @return Length of proj
*/
inline float project3f(const float *v1, const float *v2, float *proj)
{
float dot;
dot = v1[0] * v2[0] + v1[1] * v2[1] + v1[2] * v2[2];
proj[0] = v2[0] * dot;
proj[1] = v2[1] * dot;
proj[2] = v2[2] * dot;
return (dot);
}
#endif
|