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59 /* this version only works correctly if one of the entries in the index file
60 is a plane (three atoms specified) and the other a vector. Distance
61 is calculated from the center of the plane to both atoms of the vector */
63 static void print_types(atom_id index1[], int gnx1, char *group1,
64 atom_id index2[], int gnx2, char *group2,
69 fprintf(stderr, "\n");
70 fprintf(stderr, "Group %s contains the following atoms: \n", group1);
71 for (i = 0; i < gnx1; i++)
73 fprintf(stderr, "Atomname %d: %s\n", i, *(top->atoms.atomname[index1[i]]));
75 fprintf(stderr, "\n");
77 fprintf(stderr, "Group %s contains the following atoms: \n", group2);
78 for (j = 0; j < gnx2; j++)
80 fprintf(stderr, "Atomname %d: %s\n", j, *(top->atoms.atomname[index2[j]]));
82 fprintf(stderr, "\n");
84 fprintf(stderr, "Careful: distance only makes sense in some situations.\n\n");
87 static void calculate_normal(atom_id index[], rvec x[], rvec result, rvec center)
92 /* calculate centroid of triangle spanned by the three points */
93 for (i = 0; i < 3; i++)
95 center[i] = (x[index[0]][i] + x[index[1]][i] + x[index[2]][i])/3;
98 /* use P1P2 x P1P3 to calculate normal, given three points P1-P3 */
99 rvec_sub(x[index[1]], x[index[0]], c1); /* find two vectors */
100 rvec_sub(x[index[2]], x[index[0]], c2);
102 cprod(c1, c2, result); /* take crossproduct between these */
105 /* calculate the angle and distance between the two groups */
106 static void calc_angle(int ePBC, matrix box, rvec x[], atom_id index1[],
107 atom_id index2[], int gnx1, int gnx2,
108 real *angle, real *distance,
109 real *distance1, real *distance2)
111 /* distance is distance between centers, distance 1 between center of plane
112 and atom one of vector, distance 2 same for atom two
117 normal1, normal2, /* normals on planes of interest */
118 center1, center2, /* center of triangle of points given to define plane,*/
119 /* or center of vector if a vector is given */
120 h1, h2, h3, h4, h5; /* temp. vectors */
123 set_pbc(&pbc, ePBC, box);
127 case 3: /* group 1 defines plane */
128 calculate_normal(index1, x, normal1, center1);
130 case 2: /* group 1 defines vector */
131 rvec_sub(x[index1[0]], x[index1[1]], normal1);
132 rvec_add(x[index1[0]], x[index1[1]], h1);
133 svmul(0.5, h1, center1); /* center is geometric mean */
135 default: /* group 1 does none of the above */
136 gmx_fatal(FARGS, "Something wrong with contents of index file. Groups should contain 2 or 3 atoms.\n");
141 case 3: /* group 2 defines plane */
142 calculate_normal(index2, x, normal2, center2);
144 case 2: /* group 2 defines vector */
145 rvec_sub(x[index2[0]], x[index2[1]], normal2);
146 rvec_add(x[index2[0]], x[index2[1]], h2);
147 svmul(0.5, h2, center2); /* center is geometric mean */
157 default: /* group 2 does none of the above */
158 gmx_fatal(FARGS, "Something wrong with contents of index file.\n");
161 *angle = cos_angle(normal1, normal2);
165 pbc_dx(&pbc, center1, center2, h3);
169 rvec_sub(center1, center2, h3);
171 *distance = norm(h3);
173 if (gnx1 == 3 && gnx2 == 2)
177 pbc_dx(&pbc, center1, x[index2[0]], h4);
178 pbc_dx(&pbc, center1, x[index2[1]], h5);
182 rvec_sub(center1, x[index2[0]], h4);
183 rvec_sub(center1, x[index2[1]], h5);
185 *distance1 = norm(h4);
186 *distance2 = norm(h5);
188 else if (gnx1 == 2 && gnx2 == 3)
190 rvec_sub(center1, x[index1[0]], h4);
191 rvec_sub(center1, x[index1[1]], h5);
192 *distance1 = norm(h4);
193 *distance2 = norm(h5);
197 *distance1 = 0; *distance2 = 0;
201 void sgangle_plot(const char *fn, const char *afile, const char *dfile,
202 const char *d1file, const char *d2file,
203 atom_id index1[], int gnx1, char *grpn1,
204 atom_id index2[], int gnx2, char *grpn2,
205 t_topology *top, int ePBC, const output_env_t oenv)
208 *sg_angle, /* xvgr file with angles */
209 *sg_distance = NULL, /* xvgr file with distances */
210 *sg_distance1 = NULL, /* xvgr file with distance between plane and atom */
211 *sg_distance2 = NULL; /* xvgr file with distance between plane and atom2 */
214 angle, /* cosine of angle between two groups */
215 distance, /* distance between two groups. */
216 distance1, /* distance between plane and one of two atoms */
217 distance2; /* same for second of two atoms */
219 int natoms, teller = 0;
220 rvec *x0; /* coordinates, and coordinates corrected for pb */
222 char buf[256]; /* for xvgr title */
223 gmx_rmpbc_t gpbc = NULL;
226 if ((natoms = read_first_x(oenv, &status, fn, &t, &x0, box)) == 0)
228 gmx_fatal(FARGS, "Could not read coordinates from statusfile\n");
231 sprintf(buf, "Angle between %s and %s", grpn1, grpn2);
232 sg_angle = xvgropen(afile, buf, "Time (ps)", "Angle (degrees)", oenv);
236 sprintf(buf, "Distance between %s and %s", grpn1, grpn2);
237 sg_distance = xvgropen(dfile, buf, "Time (ps)", "Distance (nm)", oenv);
242 sprintf(buf, "Distance between plane and first atom of vector");
243 sg_distance1 = xvgropen(d1file, buf, "Time (ps)", "Distance (nm)", oenv);
248 sprintf(buf, "Distance between plane and second atom of vector");
249 sg_distance2 = xvgropen(d2file, buf, "Time (ps", "Distance (nm)", oenv);
252 gpbc = gmx_rmpbc_init(&(top->idef), ePBC, natoms, box);
258 gmx_rmpbc(gpbc, natoms, box, x0);
260 calc_angle(ePBC, box, x0, index1, index2, gnx1, gnx2, &angle,
261 &distance, &distance1, &distance2);
263 fprintf(sg_angle, "%12g %12g %12g\n", t, angle, acos(angle)*180.0/M_PI);
266 fprintf(sg_distance, "%12g %12g\n", t, distance);
270 fprintf(sg_distance1, "%12g %12g\n", t, distance1);
274 fprintf(sg_distance2, "%12g %12g\n", t, distance1);
278 while (read_next_x(oenv, status, &t, natoms, x0, box));
280 gmx_rmpbc_done(gpbc);
282 fprintf(stderr, "\n");
287 ffclose(sg_distance);
291 ffclose(sg_distance1);
295 ffclose(sg_distance2);
301 static void calc_angle_single(int ePBC,
316 /* distance is distance between centers, distance 1 between center of plane
317 and atom one of vector, distance 2 same for atom two
320 rvec normal1, normal2; /* normals on planes of interest */
321 rvec center1, center2;
322 /* center of triangle of pts to define plane,
323 * or center of vector if a vector is given
325 rvec h1, h2, h3, h4, h5; /* temp. vectors */
329 set_pbc(&pbc, ePBC, box);
334 case 3: /* group 1 defines plane */
335 calculate_normal(index1, xzero, normal1, center1);
337 case 2: /* group 1 defines vector */
338 rvec_sub(xzero[index1[0]], xzero[index1[1]], normal1);
339 rvec_add(xzero[index1[0]], xzero[index1[1]], h1);
340 svmul(0.5, h1, center1); /* center is geometric mean */
342 default: /* group 1 does none of the above */
343 gmx_fatal(FARGS, "Something wrong with contents of index file.\n");
348 case 3: /* group 2 defines plane */
349 calculate_normal(index2, x, normal2, center2);
351 case 2: /* group 2 defines vector */
352 rvec_sub(x[index2[0]], x[index2[1]], normal2);
353 rvec_add(x[index2[0]], x[index2[1]], h2);
354 svmul(0.5, h2, center2); /* center is geometric mean */
356 default: /* group 2 does none of the above */
357 gmx_fatal(FARGS, "Something wrong with contents of index file.\n");
360 *angle = cos_angle(normal1, normal2);
364 pbc_dx(&pbc, center1, center2, h3);
368 rvec_sub(center1, center2, h3);
370 *distance = norm(h3);
372 if (gnx1 == 3 && gnx2 == 2)
376 pbc_dx(&pbc, center1, x[index2[0]], h4);
377 pbc_dx(&pbc, center1, x[index2[1]], h5);
381 rvec_sub(center1, x[index2[0]], h4);
382 rvec_sub(center1, x[index2[1]], h5);
384 *distance1 = norm(h4);
385 *distance2 = norm(h5);
387 else if (gnx1 == 2 && gnx2 == 3)
389 rvec_sub(center1, xzero[index1[0]], h4);
390 rvec_sub(center1, xzero[index1[1]], h5);
391 *distance1 = norm(h4);
392 *distance2 = norm(h5);
396 *distance1 = 0; *distance2 = 0;
401 void sgangle_plot_single(const char *fn, const char *afile, const char *dfile,
402 const char *d1file, const char *d2file,
403 atom_id index1[], int gnx1, char *grpn1,
404 atom_id index2[], int gnx2, char *grpn2,
405 t_topology *top, int ePBC, const output_env_t oenv)
408 *sg_angle, /* xvgr file with angles */
409 *sg_distance = NULL, /* xvgr file with distances */
410 *sg_distance1 = NULL, /* xvgr file with distance between plane and atom */
411 *sg_distance2 = NULL; /* xvgr file with distance between plane and atom2 */
414 angle, /* cosine of angle between two groups */
415 distance, /* distance between two groups. */
416 distance1, /* distance between plane and one of two atoms */
417 distance2; /* same for second of two atoms */
419 int natoms, teller = 0;
421 rvec *x0; /* coordinates, and coordinates corrected for pb */
424 char buf[256]; /* for xvgr title */
425 gmx_rmpbc_t gpbc = NULL;
428 if ((natoms = read_first_x(oenv, &status, fn, &t, &x0, box)) == 0)
430 gmx_fatal(FARGS, "Could not read coordinates from statusfile\n");
433 sprintf(buf, "Angle between %s and %s", grpn1, grpn2);
434 sg_angle = xvgropen(afile, buf, "Time (ps)", "Cos(angle) ", oenv);
438 sprintf(buf, "Distance between %s and %s", grpn1, grpn2);
439 sg_distance = xvgropen(dfile, buf, "Time (ps)", "Distance (nm)", oenv);
444 sprintf(buf, "Distance between plane and first atom of vector");
445 sg_distance1 = xvgropen(d1file, buf, "Time (ps)", "Distance (nm)", oenv);
450 sprintf(buf, "Distance between plane and second atom of vector");
451 sg_distance2 = xvgropen(d2file, buf, "Time (ps", "Distance (nm)", oenv);
455 gpbc = gmx_rmpbc_init(&top->idef, ePBC, natoms, box);
461 gmx_rmpbc(gpbc, natoms, box, x0);
464 for (i = 0; i < natoms; i++)
466 copy_rvec(x0[i], xzero[i]);
471 calc_angle_single(ePBC, box,
472 xzero, x0, index1, index2, gnx1, gnx2, &angle,
473 &distance, &distance1, &distance2);
475 fprintf(sg_angle, "%12g %12g %12g\n", t, angle, acos(angle)*180.0/M_PI);
478 fprintf(sg_distance, "%12g %12g\n", t, distance);
482 fprintf(sg_distance1, "%12g %12g\n", t, distance1);
486 fprintf(sg_distance2, "%12g %12g\n", t, distance1);
490 while (read_next_x(oenv, status, &t, natoms, x0, box));
491 gmx_rmpbc_done(gpbc);
493 fprintf(stderr, "\n");
498 ffclose(sg_distance);
502 ffclose(sg_distance1);
506 ffclose(sg_distance2);
514 int gmx_sgangle(int argc, char *argv[])
516 const char *desc[] = {
517 "Compute the angle and distance between two groups. ",
518 "The groups are defined by a number of atoms given in an index file and",
519 "may be two or three atoms in size.",
520 "If [TT]-one[tt] is set, only one group should be specified in the index",
521 "file and the angle between this group at time 0 and t will be computed.",
522 "The angles calculated depend on the order in which the atoms are ",
523 "given. Giving, for instance, 5 6 will rotate the vector 5-6 with ",
524 "180 degrees compared to giving 6 5. [PAR]If three atoms are given, ",
525 "the normal on the plane spanned by those three atoms will be",
526 "calculated, using the formula P1P2 x P1P3.",
527 "The cos of the angle is calculated, using the inproduct of the two",
528 "normalized vectors.[PAR]",
529 "Here is what some of the file options do:[BR]",
530 "[TT]-oa[tt]: Angle between the two groups specified in the index file. If a group contains three atoms the normal to the plane defined by those three atoms will be used. If a group contains two atoms, the vector defined by those two atoms will be used.[BR]",
531 "[TT]-od[tt]: Distance between two groups. Distance is taken from the center of one group to the center of the other group.[BR]",
532 "[TT]-od1[tt]: If one plane and one vector is given, the distances for each of the atoms from the center of the plane is given separately.[BR]",
533 "[TT]-od2[tt]: For two planes this option has no meaning."
537 const char *fna, *fnd, *fnd1, *fnd2;
538 char * grpname[2]; /* name of the two groups */
539 int gnx[2]; /* size of the two groups */
540 t_topology *top; /* topology */
543 static gmx_bool bOne = FALSE, bZ = FALSE;
545 { "-one", FALSE, etBOOL, {&bOne},
546 "Only one group compute angle between vector at time zero and time t"},
547 { "-z", FALSE, etBOOL, {&bZ},
548 "Use the [IT]z[it]-axis as reference" }
550 #define NPA asize(pa)
552 t_filenm fnm[] = { /* files for g_sgangle */
553 { efTRX, "-f", NULL, ffREAD }, /* trajectory file */
554 { efNDX, NULL, NULL, ffREAD }, /* index file */
555 { efTPX, NULL, NULL, ffREAD }, /* topology file */
556 { efXVG, "-oa", "sg_angle", ffWRITE }, /* xvgr output file */
557 { efXVG, "-od", "sg_dist", ffOPTWR }, /* xvgr output file */
558 { efXVG, "-od1", "sg_dist1", ffOPTWR }, /* xvgr output file */
559 { efXVG, "-od2", "sg_dist2", ffOPTWR } /* xvgr output file */
562 #define NFILE asize(fnm)
564 CopyRight(stderr, argv[0]);
565 parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
566 NFILE, fnm, NPA, pa, asize(desc), desc, 0, NULL, &oenv);
569 top = read_top(ftp2fn(efTPX, NFILE, fnm), &ePBC); /* read topology file */
571 fna = opt2fn("-oa", NFILE, fnm);
572 fnd = opt2fn_null("-od", NFILE, fnm);
573 fnd1 = opt2fn_null("-od1", NFILE, fnm);
574 fnd2 = opt2fn_null("-od2", NFILE, fnm);
576 /* read index file. */
579 rd_index(ftp2fn(efNDX, NFILE, fnm), 1, gnx, index, grpname);
580 print_types(index[0], gnx[0], grpname[0],
581 index[0], gnx[0], grpname[0], top);
583 sgangle_plot_single(ftp2fn(efTRX, NFILE, fnm), fna, fnd, fnd1, fnd2,
584 index[0], gnx[0], grpname[0],
585 index[0], gnx[0], grpname[0],
590 rd_index(ftp2fn(efNDX, NFILE, fnm), bZ ? 1 : 2, gnx, index, grpname);
593 print_types(index[0], gnx[0], grpname[0],
594 index[1], gnx[1], grpname[1], top);
599 grpname[1] = strdup("Z-axis");
601 sgangle_plot(ftp2fn(efTRX, NFILE, fnm), fna, fnd, fnd1, fnd2,
602 index[0], gnx[0], grpname[0],
603 index[1], gnx[1], grpname[1],
607 do_view(oenv, fna, "-nxy"); /* view xvgr file */
608 do_view(oenv, fnd, "-nxy"); /* view xvgr file */
609 do_view(oenv, fnd1, "-nxy"); /* view xvgr file */
610 do_view(oenv, fnd2, "-nxy"); /* view xvgr file */