diff options
Diffstat (limited to 'hacks/glx/molecule.c')
| -rw-r--r-- | hacks/glx/molecule.c | 56 |
1 files changed, 45 insertions, 11 deletions
diff --git a/hacks/glx/molecule.c b/hacks/glx/molecule.c index d8bc1d8..94d7dd3 100644 --- a/hacks/glx/molecule.c +++ b/hacks/glx/molecule.c @@ -33,7 +33,6 @@ "*wireframeThreshold: 150 \n" \ "*suppressRotationAnimation: True\n" \ -# define free_molecule 0 # define release_molecule 0 #undef countof #define countof(x) (sizeof((x))/sizeof((*x))) @@ -124,7 +123,7 @@ static const atom_data all_atom_data[] = { typedef struct { int id; /* sequence number in the PDB file */ - const char *label; /* The atom name */ + char *label; /* The atom name */ GLfloat x, y, z; /* position in 3-space (angstroms) */ const atom_data *data; /* computed: which style of atom this is */ } molecule_atom; @@ -136,7 +135,7 @@ typedef struct { typedef struct { - const char *label; /* description of this compound */ + char *label; /* description of this compound */ int natoms, atoms_size; int nbonds, bonds_size; molecule_atom *atoms; @@ -635,7 +634,7 @@ build_molecule (ModeInfo *mi, Bool transparent_p) static void push_atom (molecule *m, - int id, const char *label, + int id, char *label, GLfloat x, GLfloat y, GLfloat z) { m->natoms++; @@ -723,7 +722,7 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) !strcmp (n2 + strlen(n2) - 4, ".pdb")) n2[strlen(n2)-4] = 0; - if (m->label) free ((char *) m->label); + if (m->label) free (m->label); m->label = strdup (n2); free (name); } @@ -780,7 +779,8 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) int id; const char *end = strchr (s, '\n'); int L = end - s; - char *name = (char *) calloc (1, 4); + char *oname = (char *) calloc (1, 4); + char *name = oname; GLfloat x = -999, y = -999, z = -999; if (1 != sscanf (s+7, " %d ", &id)) @@ -816,12 +816,14 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) progname, filename, line, id, name, x, y, z); */ - push_atom (m, id, name, x, y, z); + push_atom (m, id, strdup(name), x, y, z); + free (oname); } else if (!strncmp (s, "HETATM ", 7)) { int id; - char *name = (char *) calloc (1, 4); + char *oname = (char *) calloc (1, 4); + char *name = oname; GLfloat x = -999, y = -999, z = -999; if (1 != sscanf (s+7, " %d ", &id)) @@ -839,7 +841,8 @@ parse_pdb_data (molecule *m, const char *data, const char *filename, int line) progname, filename, line, id, name, x, y, z); */ - push_atom (m, id, name, x, y, z); + push_atom (m, id, strdup(name), x, y, z); + free (oname); } else if (!strncmp (s, "CONECT ", 7)) { @@ -893,6 +896,7 @@ parse_pdb_file (molecule *m, const char *name) char *buf = (char *) malloc(1024 + strlen(name)); sprintf(buf, "%s: error reading \"%s\"", progname, name); perror(buf); + free(buf); return -1; } @@ -1001,7 +1005,7 @@ generate_molecule_formula (molecule *m) strcpy (s, m->label); strcat (s, "\n"); strcat (s, buf); - free ((char *) m->label); + free (m->label); free (buf); m->label = s; } @@ -1162,6 +1166,7 @@ load_molecules (ModeInfo *mi) if (mc->nmolecules == 0) /* do the builtins if no files */ { mc->nmolecules = countof(builtin_pdb_data); + if (mc->molecules) free (mc->molecules); mc->molecules = (molecule *) calloc (sizeof (molecule), mc->nmolecules); for (i = 0; i < mc->nmolecules; i++) { @@ -1557,7 +1562,7 @@ draw_molecule (ModeInfo *mi) if (!mc->glx_context) return; - glXMakeCurrent(MI_DISPLAY(mi), MI_WINDOW(mi), *(mc->glx_context)); + glXMakeCurrent(MI_DISPLAY(mi), MI_WINDOW(mi), *mc->glx_context); if (mc->draw_time == 0) { @@ -1677,6 +1682,35 @@ draw_molecule (ModeInfo *mi) glXSwapBuffers(dpy, window); } + +ENTRYPOINT void +free_molecule (ModeInfo *mi) +{ + molecule_configuration *mc = &mcs[MI_SCREEN(mi)]; + int i, j; + + if (!mc->glx_context) return; + glXMakeCurrent(MI_DISPLAY(mi), MI_WINDOW(mi), *mc->glx_context); + + for (i = 0; i < mc->nmolecules; i++) { + molecule *m = &mc->molecules[i]; + for (j = 0; j < m->natoms; j++) + free (m->atoms[j].label); + free (m->atoms); + free (m->bonds); + free (m->label); + } + if (mc->molecules) free (mc->molecules); + if (mc->trackball) gltrackball_free (mc->trackball); + if (mc->rot) free_rotator (mc->rot); + if (mc->atom_font) free_texture_font (mc->atom_font); + if (mc->title_font) free_texture_font (mc->title_font); + + if (glIsList(mc->molecule_dlist)) glDeleteLists(mc->molecule_dlist, 1); + if (glIsList(mc->shell_dlist)) glDeleteLists(mc->shell_dlist, 1); + if (glIsList(mc->molecule_dlist)) glDeleteLists(mc->molecule_dlist, 1); +} + XSCREENSAVER_MODULE ("Molecule", molecule) #endif /* USE_GL */ |