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#ifndef FREESASA_COORD_H
#define FREESASA_COORD_H
#ifdef __GNUC__
#define __attrib_pure__ __attribute__((pure))
#else
#define __attrib_pure__
#endif
/**
@file
@author Simon Mitternacht
This is only for interal use, error handling is done by asserts.
The header provides functions to store, copy and modify
coordinates through the type ::coord_t.
The distance calculation functions (freesasa_dist(),
freesasa_dist2() and freesasa_dist2_12()) are useful for code that
is not performance critical. When efficieny is a priority it is
better to use freesasa_coord_all() to obtain a pointer to the
array of coordinates and calculate directly using this..
*/
/** Store a set of 3-dimensional coordinates in a contiguous array */
typedef struct coord_t {
/** number of 3-vectors */
int n;
/** If these coordinates are only a link to an externally stored
array this is 1, else 0. If it it is set, the coordinates can
not be changed and the array not freed. */
int is_linked;
/** array of all coordinates, dimension 3*n,
x_1,y_1,z_1,...,x_n,y_n,z_n. */
double *xyz;
} coord_t;
/**
Initialize new ::coord_t object.
Return value is dynamically allocated, should be freed with
freesasa_coord_free().
@return An empty ::coord_t object. Returns NULL if out of
memory.
*/
coord_t *
freesasa_coord_new(void);
/**
Free resources allocated by ::coord_t object.
Will not free the coordinate array itself if it was initialized by
freesasa_coord_new_linked().
*/
void
freesasa_coord_free(coord_t *coord);
/**
Copy coordinates.
Creates a new ::coord_t object that is a copy of the
argument `src`.
Return value is dynamically allocated, should be freed with
freesasa_coord_free().
@param src Coordinates to be copied.
@return Copy of coordinates. NULL if out of memory.
*/
coord_t *
freesasa_coord_copy(const coord_t *src);
/**
Creates a `const` ::coord_t-object that is linked to an array of
coordinates owned by callee.
This allows repeated calculations on a changing object without
reinitialization. The returned ::coord_t-pointer is not
explicitly const, to allow it to be freed later, but objects
initiated through this interface will not change their
coordinates. It also allows ::coord_t to be used as a wrapper
for an array controlled by the caller.
Return value is dynamically allocated, should be freed with
freesasa_coord_free().
@param xyz Array of coordinates x1,y1,z1,x2,y2,z2,...
@param n Number of coordinates (array has size 3*n).
@return New linked ::coord_t object. NULL if out of memory.
*/
coord_t *
freesasa_coord_new_linked(const double *xyz,
int n);
/**
Append coordinates to ::coord_t object from one array.
@param coord A ::coord_t object
@param xyz Array of coordinates x1,y1,z1,x2,y2,z2,...
@param n Number of coordinates (array has size 3*n).
@return FREESASA_SUCCESS if successful, FREESASA_FAIL if out of memory.
*/
int
freesasa_coord_append(coord_t *coord,
const double *xyz,
int n);
/**
Append coordinates to ::coord_t object from three
separate arrays.
@param coord A ::coord_t object
@param x Array of x-coordinates
@param y Array of x-coordinates
@param z Array of x-coordinates
@param n Size of arrays x, y and z.
@return FREESASA_SUCCESS if successful, FREESASA_FAIL if out of memory.
*/
int
freesasa_coord_append_xyz(coord_t *coord,
const double *x,
const double *y,
const double *z,
int n);
/**
Set given coordinate.
Bounds-checking of i is handled by asserts for efficiency,
i.e. only done in debug-mode.
@param coord A ::coord_t object
@param i Index
@param xyz Array with coordinates x,y,z.
*/
void
freesasa_coord_set_i(coord_t *coord,
int i,
const double* xyz);
/**
Set given coordinate.
Bounds-checking of i is handled by asserts for efficiency,
i.e. only done in debug-mode.
@param coord A ::coord_t object
@param i Index
@param x x-coordinate.
@param y y-coordinate.
@param z z-coordinate
*/
void
freesasa_coord_set_i_xyz(coord_t *coord,
int i,
double x,
double y,
double z);
/**
Reset everything.
Allocates memory to allow array of size n.
@param coord A ::coord_t object
@param xyz Array of coordinates x1,y1,z1,x2,y2,z2,...
@param n Number of coordinates (array has size 3*n).
@return FREESASA_SUCCESS if successful, FREESASA_FAIL if out of memory.
*/
int
freesasa_coord_set_all(coord_t *coord,
const double* xyz,
int n);
/**
Reset everything.
Allocates memory to allow array of size n.
@param coord A ::coord_t object
@param x Array of x-coordinates
@param y Array of x-coordinates
@param z Array of x-coordinates
@param n Size of arrays x, y and z.
@return FREESASA_SUCCESS if successful, FREESASA_FAIL if out of memory.
*/
int
freesasa_coord_set_all_xyz(coord_t *coord,
const double* x,
const double *y,
const double *z,
int n);
/**
Set length of a given coordinate vector. Useful for test-points in
S&R.
Bounds-checking of `i` and `length` is handled by asserts for
efficiency, i.e. only done in debug-mode.
@param coord A ::coord_t object
@param i Index
@param length Desired length (>= 0)
*/
void
freesasa_coord_set_length_i(coord_t *coord,
int i,
double length);
/**
Set length of all coordinate vectors to the same length.
This means all coordinates are on the same sphere.
Bounds-checking of length is handled by asserts for
efficiency, i.e. only done in debug-mode.
@param coord A ::coord_t object
@param length Desired length (>= 0)
*/
void
freesasa_coord_set_length_all(coord_t *coord,
double length);
/**
Coordinates for a given index.
Bounds-checking of `i` is handled by asserts for efficiency,
i.e. only done in debug-mode.
@param coord A ::coord_t object
@param i Index
@return Array with coordinates x,y,z
*/
const double*
freesasa_coord_i(const coord_t *coord,
int i);
/**
Calculate distance between two coordinate vectors. For speed,
arguments aren't checked.
@param coord A ::coord_t object
@param i first index
@param j second index
@return Distance between coorsinate i and j.
*/
double freesasa_coord_dist(const coord_t *coord,
int i,
int j)
__attrib_pure__;
/**
Calculate square distance between two coordinate vectors. For
speed, arguments aren't checked.
@param coord A ::coord_t object
@param i First index
@param j Second index
@return Square distance between coordinate i and j
*/
double
freesasa_coord_dist2(const coord_t *coord,
int i,
int j)
__attrib_pure__;
/**
Calculate square distance between two coordinate vectors in
separate coordinate sets. For speed, arguments aren't checked.
@param c1 First set of coordinates
@param c2 Second set of coordinates
@param i1 Index in first set
@param i2 Index in second set
@return Square distance between coordinates i1 and i2
*/
double freesasa_coord_dist2_12(const coord_t *c1,
const coord_t *c2,
int i1,
int i2)
__attrib_pure__;
/**
All coordinates as an array.
@param coord A ::coord_t object
@return Array of coordinates x1,y1,z1,x2,y2,z2,...
*/
const double*
freesasa_coord_all(const coord_t *coord) __attrib_pure__;
/**
Number of coordinates.
@param coord A ::coord_t object
@return Number of coordinates
*/
int
freesasa_coord_n(const coord_t *coord) __attrib_pure__;
/**
Translate all coordinates by same vector.
@param coord A ::coord_t object
@param xyz Array describing translation vector x,y,z.
*/
void
freesasa_coord_translate(coord_t *coord,
const double *xyz);
/**
Translate all coordinates by same vector.
@param coord A ::coord_t object
@param x x-coordinate of translation vector
@param y y-coordinate of translation vector
@param z z-coordinate of translation vector
*/
void
freesasa_coord_translate_xyz(coord_t *coord,
double x,
double y,
double z);
/**
Scale all coordinates by given factor.
@param coord A ::coord_t object
@param a Factor to scale by
*/
void
freesasa_coord_scale(coord_t *coord,
double a);
#undef __attrib_pure__
#endif
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