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rLAMMPS lammps
v_base.hh
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// Voro++, a 3D cell-based Voronoi library
//
// Author : Chris H. Rycroft (LBL / UC Berkeley)
// Email : chr@alum.mit.edu
// Date : August 30th 2011
/** \file v_base.hh
* \brief Header file for the base Voronoi container class. */
#ifndef VOROPP_V_BASE_HH
#define VOROPP_V_BASE_HH
#include "worklist.hh"
namespace
voro
{
/** \brief Class containing data structures common across all particle container classes.
*
* This class contains constants and data structures that are common across all
* particle container classes. It contains constants setting the size of the
* underlying subgrid of blocks that forms the basis of the Voronoi cell
* computations. It also constructs bound tables that are used in the Voronoi
* cell computation, and contains a number of routines that are common across
* all container classes. */
class
voro_base
{
public
:
/** The number of blocks in the x direction. */
const
int
nx
;
/** The number of blocks in the y direction. */
const
int
ny
;
/** The number of blocks in the z direction. */
const
int
nz
;
/** A constant, set to the value of nx multiplied by ny, which
* is used in the routines that step through blocks in
* sequence. */
const
int
nxy
;
/** A constant, set to the value of nx*ny*nz, which is used in
* the routines that step through blocks in sequence. */
const
int
nxyz
;
/** The size of a computational block in the x direction. */
const
double
boxx
;
/** The size of a computational block in the y direction. */
const
double
boxy
;
/** The size of a computational block in the z direction. */
const
double
boxz
;
/** The inverse box length in the x direction. */
const
double
xsp
;
/** The inverse box length in the y direction. */
const
double
ysp
;
/** The inverse box length in the z direction. */
const
double
zsp
;
/** An array to hold the minimum distances associated with the
* worklists. This array is initialized during container
* construction, by the initialize_radii() routine. */
double
*
mrad
;
/** The pre-computed block worklists. */
static
const
unsigned
int
wl
[
wl_seq_length
*
wl_hgridcu
];
bool
contains_neighbor
(
const
char
*
format
);
voro_base
(
int
nx_
,
int
ny_
,
int
nz_
,
double
boxx_
,
double
boxy_
,
double
boxz_
);
~
voro_base
()
{
delete
[]
mrad
;}
protected
:
/** A custom int function that returns consistent stepping
* for negative numbers, so that (-1.5, -0.5, 0.5, 1.5) maps
* to (-2,-1,0,1).
* \param[in] a the number to consider.
* \return The value of the custom int operation. */
inline
int
step_int
(
double
a
)
{
return
a
<
0
?
int
(
a
)
-
1
:
int
(
a
);}
/** A custom modulo function that returns consistent stepping
* for negative numbers. For example, (-2,-1,0,1,2) step_mod 2
* is (0,1,0,1,0).
* \param[in] (a,b) the input integers.
* \return The value of a modulo b, consistent for negative
* numbers. */
inline
int
step_mod
(
int
a
,
int
b
)
{
return
a
>=
0
?
a
%
b:
b
-
1
-
(
b
-
1
-
a
)
%
b
;}
/** A custom integer division function that returns consistent
* stepping for negative numbers. For example, (-2,-1,0,1,2)
* step_div 2 is (-1,-1,0,0,1).
* \param[in] (a,b) the input integers.
* \return The value of a div b, consistent for negative
* numbers. */
inline
int
step_div
(
int
a
,
int
b
)
{
return
a
>=
0
?
a
/
b:
-
1
+
(
a
+
1
)
/
b
;}
private
:
void
compute_minimum
(
double
&
minr
,
double
&
xlo
,
double
&
xhi
,
double
&
ylo
,
double
&
yhi
,
double
&
zlo
,
double
&
zhi
,
int
ti
,
int
tj
,
int
tk
);
};
}
#endif
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