is a Python-enhanced molecular graphics tool. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. Open Source version.
| PyMOL.h (pymol-v1.8.6.0.tar.bz2) | : | PyMOL.h (pymol-v2.1.0.tar.bz2) |
|---|
| | |
| skipping to change at line 157 | | skipping to change at line 157 |
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| #define ATOM_PROP_ID 25 | | #define ATOM_PROP_ID 25 |
| #define ATOM_PROP_RANK 26 | | #define ATOM_PROP_RANK 26 |
| #define ATOM_PROP_FLAGS 27 | | #define ATOM_PROP_FLAGS 27 |
| #define ATOM_PROP_GEOM 28 | | #define ATOM_PROP_GEOM 28 |
| #define ATOM_PROP_VALENCE 29 | | #define ATOM_PROP_VALENCE 29 |
| #define ATOM_PROP_X 30 | | #define ATOM_PROP_X 30 |
| #define ATOM_PROP_Y 31 | | #define ATOM_PROP_Y 31 |
| #define ATOM_PROP_Z 32 | | #define ATOM_PROP_Z 32 |
| #define ATOM_PROP_SETTINGS 33 | | #define ATOM_PROP_SETTINGS 33 |
| #define ATOM_PROP_PROPERTIES 34 | | #define ATOM_PROP_PROPERTIES 34 |
|
| | #define ATOM_PROP_ONELETTER 40 |
| | |
| /* return status values */ | | /* return status values */ |
| | |
| #define PyMOLstatus_YES 1 | | #define PyMOLstatus_YES 1 |
| #define PyMOLstatus_NO 0 | | #define PyMOLstatus_NO 0 |
| | |
| #define PyMOLstatus_SUCCESS 0 | | #define PyMOLstatus_SUCCESS 0 |
| #define PyMOLstatus_FAILURE -1 | | #define PyMOLstatus_FAILURE -1 |
| | |
| /* return types */ | | /* return types */ |
| | |
| skipping to change at line 222 | | skipping to change at line 223 |
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| float float_value; | | float float_value; |
| int array_length; | | int array_length; |
| float *float_array; | | float *float_array; |
| } PyMOLreturn_value; | | } PyMOLreturn_value; |
| | |
| typedef void PyMOLModalDrawFn(void *G); | | typedef void PyMOLModalDrawFn(void *G); |
| | |
| /* creation */ | | /* creation */ |
| | |
| CPyMOL *PyMOL_New(void); | | CPyMOL *PyMOL_New(void); |
|
| CPyMOL *PyMOL_NewWithOptions(CPyMOLOptions * option); | | CPyMOL *PyMOL_NewWithOptions(const CPyMOLOptions * option); |
| | |
| /* destruction */ | | /* destruction */ |
| | |
| void PyMOL_Free(CPyMOL * I); | | void PyMOL_Free(CPyMOL * I); |
| | |
| /* starting and stopping */ | | /* starting and stopping */ |
| | |
| void PyMOL_Start(CPyMOL * I); | | void PyMOL_Start(CPyMOL * I); |
| void PyMOL_ConfigureShadersGL(CPyMOL * I); | | void PyMOL_ConfigureShadersGL(CPyMOL * I); |
| void PyMOL_StartWithPython(CPyMOL * I); | | void PyMOL_StartWithPython(CPyMOL * I); |
| | |
| skipping to change at line 353 | | skipping to change at line 354 |
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| PyMOLreturn_status PyMOL_CmdBackgroundColor(CPyMOL * I, const char *value); | | PyMOLreturn_status PyMOL_CmdBackgroundColor(CPyMOL * I, const char *value); |
| | |
| PyMOLreturn_status PyMOL_CmdReinitialize(CPyMOL * I, | | PyMOLreturn_status PyMOL_CmdReinitialize(CPyMOL * I, |
| const char *what, | | const char *what, |
| const char *object_name); | | const char *object_name); |
| | |
| PyMOLreturn_status PyMOL_CmdLoad(CPyMOL * I, | | PyMOLreturn_status PyMOL_CmdLoad(CPyMOL * I, |
| const char *content, | | const char *content, |
| const char *content_type, | | const char *content_type, |
| const char *content_format, | | const char *content_format, |
|
| char *object_name, | | const char *object_name, |
| int state, int discrete, int finish, | | int state, int discrete, int finish, |
| int quiet, int multiplex, int zoom); | | int quiet, int multiplex, int zoom); |
| | |
| PyMOLreturn_status PyMOL_CmdLoadRaw(CPyMOL * I, | | PyMOLreturn_status PyMOL_CmdLoadRaw(CPyMOL * I, |
| const char *content, | | const char *content, |
| int content_length, | | int content_length, |
| const char *content_format, | | const char *content_format, |
|
| char *object_name, int state, | | const char *object_name, int state, |
| int discrete, int finish, | | int discrete, int finish, |
| int quiet, int multiplex, int zoom); | | int quiet, int multiplex, int zoom); |
| | |
| PyMOLreturn_status PyMOL_CmdLoadCGO(CPyMOL * I, | | PyMOLreturn_status PyMOL_CmdLoadCGO(CPyMOL * I, |
| const float *content, | | const float *content, |
| int content_length, | | int content_length, |
|
| char *object_name, int state, int quiet, int
zoom); | | const char *object_name, int state, int quie
t, int zoom); |
| | |
| PyMOLreturn_status PyMOL_CmdCreate(CPyMOL * I, | | PyMOLreturn_status PyMOL_CmdCreate(CPyMOL * I, |
| const char *name, | | const char *name, |
| const char *selection, int source_state, | | const char *selection, int source_state, |
| int target_state, int discrete, | | int target_state, int discrete, |
| int zoom, int quiet, int singletons, | | int zoom, int quiet, int singletons, |
| const char *extract, int copy_properties); | | const char *extract, int copy_properties); |
| | |
| PyMOLreturn_status PyMOL_CmdZoom(CPyMOL * I, const char *selection, float buffer
, | | PyMOLreturn_status PyMOL_CmdZoom(CPyMOL * I, const char *selection, float buffer
, |
| int state, int complete, float animate, int qui
et); | | int state, int complete, float animate, int qui
et); |
| | |
| skipping to change at line 420 | | skipping to change at line 421 |
|---|
| PyMOLreturn_status PyMOL_CmdSet(CPyMOL * I, | | PyMOLreturn_status PyMOL_CmdSet(CPyMOL * I, |
| const char *setting, | | const char *setting, |
| const char *value, | | const char *value, |
| const char *selection, | | const char *selection, |
| int state, int quiet, int side_effects); | | int state, int quiet, int side_effects); |
| | |
| PyMOLreturn_value PyMOL_CmdGet(CPyMOL * I, const char *setting, | | PyMOLreturn_value PyMOL_CmdGet(CPyMOL * I, const char *setting, |
| const char *selection, | | const char *selection, |
| int state, int quiet); | | int state, int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdUnset(CPyMOL * I, char *setting, char *selection, | | PyMOLreturn_status PyMOL_CmdUnset(CPyMOL * I, const char *setting, const char *s
election, |
| int state, int quiet, int side_effects); | | int state, int quiet, int side_effects); |
| | |
|
| PyMOLreturn_status PyMOL_CmdSetBond(CPyMOL * I, char *setting, char *value, | | PyMOLreturn_status PyMOL_CmdSetBond(CPyMOL * I, const char *setting, const char |
| char *selection1, char *selection2, | | *value, |
| | const char *selection1, const char *selectio |
| | n2, |
| int state, int quiet, int side_effects); | | int state, int quiet, int side_effects); |
| | |
|
| PyMOLreturn_status PyMOL_CmdUnsetBond(CPyMOL * I, char *setting, | | PyMOLreturn_status PyMOL_CmdUnsetBond(CPyMOL * I, const char *setting, |
| char *selection1, char *selection2, | | const char *selection1, const char *select |
| | ion2, |
| int state, int quiet, int side_effects); | | int state, int quiet, int side_effects); |
| | |
|
| PyMOLreturn_status PyMOL_CmdColor(CPyMOL * I, char *color, char *selection, int
flags, | | PyMOLreturn_status PyMOL_CmdColor(CPyMOL * I, const char *color, const char *sel
ection, int flags, |
| int quiet); | | int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdLabel(CPyMOL * I, char *selection, char *text, int q
uiet); | | PyMOLreturn_status PyMOL_CmdLabel(CPyMOL * I, const char *selection, const char
*text, int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdSelect(CPyMOL * I, char *name, char *selection, int
quiet); | | PyMOLreturn_status PyMOL_CmdSelect(CPyMOL * I, const char *name, const char *sel
ection, int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdSelectList(CPyMOL * I, char *name, char *object, int | | PyMOLreturn_status PyMOL_CmdSelectList(CPyMOL * I, const char *name, const char |
| *list, | | *object, int *list, |
| int list_len, int state, char *mode, int | | int list_len, int state, const char *mode |
| quiet); | | , int quiet); |
| | |
| PyMOLreturn_int PyMOL_CmdGetMovieLength(CPyMOL * I,int quiet); | | PyMOLreturn_int PyMOL_CmdGetMovieLength(CPyMOL * I,int quiet); |
| | |
| PyMOLreturn_float PyMOL_CmdGetDistance(CPyMOL * I, | | PyMOLreturn_float PyMOL_CmdGetDistance(CPyMOL * I, |
|
| char *selection1, | | const char *selection1, |
| char *selection2, int state, int quiet); | | const char *selection2, int state, int qu |
| | iet); |
| | |
| PyMOLreturn_float PyMOL_CmdDistance(CPyMOL * I, | | PyMOLreturn_float PyMOL_CmdDistance(CPyMOL * I, |
|
| char *name, | | const char *name, |
| char *selection1, | | const char *selection1, |
| char *selection2, | | const char *selection2, |
| int mode, | | int mode, |
| float cutoff, | | float cutoff, |
| int label, int reset, int zoom, int state, i
nt quiet); | | int label, int reset, int zoom, int state, i
nt quiet); |
| | |
| PyMOLreturn_float PyMOL_CmdGetAngle(CPyMOL * I, | | PyMOLreturn_float PyMOL_CmdGetAngle(CPyMOL * I, |
|
| char *selection1, | | const char *selection1, |
| char *selection2, | | const char *selection2, |
| char *selection3, int state, int quiet); | | const char *selection3, int state, int quiet |
| | ); |
| | |
| PyMOLreturn_float PyMOL_CmdAngle(CPyMOL * I, | | PyMOLreturn_float PyMOL_CmdAngle(CPyMOL * I, |
|
| char *name, | | const char *name, |
| char *selection1, | | const char *selection1, |
| char *selection2, | | const char *selection2, |
| char *selection3, | | const char *selection3, |
| int mode, | | int mode, |
| int label, int reset, int zoom, int state, int
quiet); | | int label, int reset, int zoom, int state, int
quiet); |
| | |
| PyMOLreturn_float PyMOL_CmdGetDihedral(CPyMOL * I, | | PyMOLreturn_float PyMOL_CmdGetDihedral(CPyMOL * I, |
|
| char *selection1, | | const char *selection1, |
| char *selection2, | | const char *selection2, |
| char *selection3, | | const char *selection3, |
| char *selection4, int state, int quiet); | | const char *selection4, int state, int qu |
| | iet); |
| | |
| PyMOLreturn_float PyMOL_CmdDihedral(CPyMOL * I, | | PyMOLreturn_float PyMOL_CmdDihedral(CPyMOL * I, |
|
| char *name, | | const char *name, |
| char *selection1, | | const char *selection1, |
| char *selection2, | | const char *selection2, |
| char *selection3, | | const char *selection3, |
| char *selection4, | | const char *selection4, |
| int mode, | | int mode, |
| int label, int reset, int zoom, int state, i
nt quiet); | | int label, int reset, int zoom, int state, i
nt quiet); |
| | |
|
| PyMOLreturn_float_array PyMOL_CmdAlign(CPyMOL * I, char *source, char *target, | | PyMOLreturn_float_array PyMOL_CmdAlign(CPyMOL * I, const char *source, const cha
r *target, |
| float cutoff, int cycles, float gap, floa
t extend, | | float cutoff, int cycles, float gap, floa
t extend, |
|
| int max_gap, char *object, char *matrix, | | int max_gap, const char *object, const ch
ar *matrix, |
| int source_state, int target_state, int q
uiet, | | int source_state, int target_state, int q
uiet, |
| int max_skip, int transform, int reset); | | int max_skip, int transform, int reset); |
| | |
| PyMOLreturn_status PyMOL_CmdSetView(CPyMOL * I, float *view, int view_len, float
animate, | | PyMOLreturn_status PyMOL_CmdSetView(CPyMOL * I, float *view, int view_len, float
animate, |
| int quiet); | | int quiet); |
| PyMOLreturn_float_array PyMOL_CmdGetView(CPyMOL * I, int quiet); | | PyMOLreturn_float_array PyMOL_CmdGetView(CPyMOL * I, int quiet); |
| | |
| PyMOLreturn_status PyMOL_CmdDraw(CPyMOL * I, int width, int height, | | PyMOLreturn_status PyMOL_CmdDraw(CPyMOL * I, int width, int height, |
| int antialias, int quiet); | | int antialias, int quiet); |
| | |
| PyMOLreturn_status PyMOL_CmdCapture(CPyMOL * I, int quiet); | | PyMOLreturn_status PyMOL_CmdCapture(CPyMOL * I, int quiet); |
| | |
| PyMOLreturn_status PyMOL_CmdRay(CPyMOL * I, int width, int height, int antialias
, | | PyMOLreturn_status PyMOL_CmdRay(CPyMOL * I, int width, int height, int antialias
, |
| float angle, float shift, int renderer, int defe
r, | | float angle, float shift, int renderer, int defe
r, |
| int quiet); | | int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdIsodot(CPyMOL * I, char *name, char *map_name, float | | PyMOLreturn_status PyMOL_CmdIsodot(CPyMOL * I, const char *name, const char *map |
| level, | | _name, float level, |
| char *selection, float buffer, int state, flo | | const char *selection, float buffer, int stat |
| at carve, | | e, float carve, |
| int source_state, int quiet); | | int source_state, int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdIsomesh(CPyMOL * I, char *name, char *map_name, floa | | PyMOLreturn_status PyMOL_CmdIsomesh(CPyMOL * I, const char *name, const char *ma |
| t level, | | p_name, float level, |
| char *selection, float buffer, int state, fl | | const char *selection, float buffer, int sta |
| oat carve, | | te, float carve, |
| int source_state, int quiet); | | int source_state, int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdIsosurface(CPyMOL * I, char *name, char *map_name, | | PyMOLreturn_status PyMOL_CmdIsosurface(CPyMOL * I, const char *name, const char |
| float level, char *selection, float buffe | | *map_name, |
| r, | | float level, const char *selection, float |
| | buffer, |
| int state, float carve, int source_state,
int side, | | int state, float carve, int source_state,
int side, |
| int mode, int quiet); | | int mode, int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdGradient(CPyMOL * I, char *name, char *map_name, | | PyMOLreturn_status PyMOL_CmdGradient(CPyMOL * I, const char *name, const char *m |
| float minimum, float maximum, char *selecti | | ap_name, |
| on, | | float minimum, float maximum, const char *s |
| | election, |
| float buffer, int state, float carve, | | float buffer, int state, float carve, |
| int source_state, int quiet); | | int source_state, int quiet); |
| | |
|
| PyMOLreturn_float PyMOL_CmdIsolevel(CPyMOL * I, char *name, float level, int sta
te, | | PyMOLreturn_float PyMOL_CmdIsolevel(CPyMOL * I, const char *name, float level, i
nt state, |
| int query, int quiet); | | int query, int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdRampNew(CPyMOL * I, char *name, char *map, float *ra | | PyMOLreturn_status PyMOL_CmdRampNew(CPyMOL * I, const char *name, const char *ma |
| nge, | | p, float *range, |
| int n_range, char *color, int state, char *s | | int n_range, const char *color, int state, c |
| election, | | onst char *selection, |
| float beyond, float within, float sigma, | | float beyond, float within, float sigma, |
| int zero, int calc_mode, int quiet); | | int zero, int calc_mode, int quiet); |
| | |
|
| PyMOLreturn_status PyMOL_CmdPseudoatom(CPyMOL * I, char *object_name, char *sele | | PyMOLreturn_status PyMOL_CmdPseudoatom(CPyMOL * I, const char *object_name, cons |
| , | | t char *sele, |
| char *name, char *resn, char *resi, char * | | const char *name, const char *resn, const |
| chain, | | char *resi, const char *chain, |
| char *segi, char *elem, float vdw, int het | | const char *segi, const char *elem, float |
| atm, | | vdw, int hetatm, |
| float b, float q, char *color, char *label | | float b, float q, const char *color, const |
| , | | char *label, |
| int set_xyz, float x, float y, float z, | | int set_xyz, float x, float y, float z, |
| int state, int mode, int quiet); | | int state, int mode, int quiet); |
| | |
| PyMOLreturn_status PyMOL_CmdTurn(CPyMOL * I, char axis, float angle); | | PyMOLreturn_status PyMOL_CmdTurn(CPyMOL * I, char axis, float angle); |
| | |
| PyMOLreturn_status PyMOL_CmdMPlay(CPyMOL * I, int cmd); | | PyMOLreturn_status PyMOL_CmdMPlay(CPyMOL * I, int cmd); |
| | |
| PyMOLreturn_status PyMOL_CmdSetFeedbackMask(CPyMOL * I, int action, int module,
int mask); | | PyMOLreturn_status PyMOL_CmdSetFeedbackMask(CPyMOL * I, int action, int module,
int mask); |
| | |
| /* releasing returned values */ | | /* releasing returned values */ |
| | |
| int PyMOL_FreeResultArray(CPyMOL * I, void *array); | | int PyMOL_FreeResultArray(CPyMOL * I, void *array); |
| | |
| PyMOLreturn_status PyMOL_CmdRock(CPyMOL * I, int mode); | | PyMOLreturn_status PyMOL_CmdRock(CPyMOL * I, int mode); |
| | |
|
| PyMOLreturn_string_array PyMOL_CmdGetNames(CPyMOL * I, int mode, char *s0, int e
nabled_only); | | PyMOLreturn_string_array PyMOL_CmdGetNames(CPyMOL * I, int mode, const char *s0,
int enabled_only); |
| | |
|
| PyMOLreturn_status PyMOL_CmdMapNew(CPyMOL * I, char *name, int type, float grid_ | | PyMOLreturn_status PyMOL_CmdMapNew(CPyMOL * I, const char *name, int type, float |
| spacing, | | grid_spacing, |
| char *selection, int state, int normalize, | | const char *selection, int state, int normaliz |
| | e, |
| int zoom, int quiet); | | int zoom, int quiet); |
| | |
| #ifdef _PYMOL_LIB | | #ifdef _PYMOL_LIB |
|
| | PyMOLreturn_string_array PyMOL_GetObjectList(CPyMOL * I, const char *s0); |
| PyMOLreturn_status PyMOL_SetIsEnabledCallback(CPyMOL * I, void *CallbackObject,
void (*enabledCallback)(void *, const char *, int )); | | PyMOLreturn_status PyMOL_SetIsEnabledCallback(CPyMOL * I, void *CallbackObject,
void (*enabledCallback)(void *, const char *, int )); |
| PyMOLreturn_int_array PyMOL_GetRepsInSceneForObject(CPyMOL * I, const char *name
); | | PyMOLreturn_int_array PyMOL_GetRepsInSceneForObject(CPyMOL * I, const char *name
); |
| PyMOLreturn_int_array PyMOL_GetRepsForObject(CPyMOL * I, const char *name); | | PyMOLreturn_int_array PyMOL_GetRepsForObject(CPyMOL * I, const char *name); |
|
| PyMOLreturn_status PyMOL_SetButton(CPyMOL * I, char *button, char *modifier, cha | | PyMOLreturn_status PyMOL_SetButton(CPyMOL * I, const char *button, const char *m |
| r *action); | | odifier, const char *action); |
| PyMOLreturn_status PyMOL_SetMouseButtonMode(CPyMOL * I, char *modename); | | PyMOLreturn_status PyMOL_SetMouseButtonMode(CPyMOL * I, const char *modename); |
| PyMOLreturn_float_array PyMOL_Spectrum(CPyMOL * I, char *expression, char *palet | | PyMOLreturn_float_array PyMOL_Spectrum(CPyMOL * I, const char *expression, const |
| te, char *selection, float minimum, float maximum, int byres, int quiet); | | char *palette, const char *selection, float minimum, float maximum, int byres, |
| | int quiet); |
| | |
| #endif | | #endif |
| | |
| PyMOLreturn_status PyMOL_ZoomScene(CPyMOL * I, float scale); | | PyMOLreturn_status PyMOL_ZoomScene(CPyMOL * I, float scale); |
| PyMOLreturn_status PyMOL_TranslateScene(CPyMOL * I, float x, float y, float z); | | PyMOLreturn_status PyMOL_TranslateScene(CPyMOL * I, float x, float y, float z); |
| | |
| PyMOLreturn_value PyMOL_GetVersion(CPyMOL * I); | | PyMOLreturn_value PyMOL_GetVersion(CPyMOL * I); |
| | |
| typedef struct _P_AtomProperty { | | typedef struct _P_AtomProperty { |
| int id; | | int id; |
| short Ptype; | | short Ptype; |
| int offset; | | int offset; |
| int maxlen; | | int maxlen; |
| } AtomPropertyInfo; | | } AtomPropertyInfo; |
| | |
|
| #ifndef _PYMOL_NOPY | | |
| AtomPropertyInfo *PyMOL_GetAtomPropertyInfo(CPyMOL * I, const char *atompropname
); | | AtomPropertyInfo *PyMOL_GetAtomPropertyInfo(CPyMOL * I, const char *atompropname
); |
|
| #endif | | |
| | |
| #ifdef __cplusplus | | #ifdef __cplusplus |
| } | | } |
| #endif | | #endif |
| #endif | | #endif |
| | | |
| End of changes. 33 change blocks. |
|---|
| 77 lines changed or deleted | | 88 lines changed or added |
|---|
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