hasurface.h File Reference

#include "hastl.h"
#include "haconst.h"
#include "halinalg.h"
#include "vec3d.h"
#include "object3d.h"

Go to the source code of this file.

Classes
class	HaField3D
	Class for a scalar field on a rectangular grid. More...
class	HaNonLocField3D_2
class	ValAtPoint
class	HaNonLocField3D
class	VertexField3D
class	HaSurface
	class to define surface build from triangles More...
struct	csfe_type
struct	penta_type
struct	pun_type
struct	poli_type
class	HaDisplayedSurface
class	HaDot
class	DotStruct
Defines
#define	HASURFACE_H
#define	MAXVARS   10
#define	MAXTIMES   10
Enumerations
enum	MolSurfaceType { VDW_SURF = 0, SACCESS_SURF = 1, SEXCL_SURF = 2 }
Functions
void	gsurf_ (integer *ksurf, freal *rmin, freal *ofac, freal *rd, integer *ndiv, logical *ass1, integer *natom, logical *ghost, integer *np)
	the number of triangle forming the surface (OUTPUT)
Variables
const int	MAX_ISO_VERTS = 1200000
const double	VERTEX_SCALE = 10000.0
const int	MC_SIZE = 100000
const int	MV_SIZE = 100000
csfe_type	csfe_
pun_type	pun_
penta_type	penta_
poli_type	poli_

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Detailed Description

Classes to define surfaces in HARLEM

Author:

Igor Kurnikov

Date:

1999-2002

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Function Documentation

void gsurf_ (  integer *  ksurf, freal *  rmin, freal *  ofac, freal *  rd, integer *  ndiv, logical *  ass1, integer *  natom, logical *  ghost, integer *  np )

the number of triangle forming the surface (OUTPUT) Parameters: ksurf  type of the surface ( =0 - VdW surf, =1 - Solvent Access surf, =2 Solvent Excluded Surf) rmin  for solv excl surf - min axx sphere radii (smaller the better) def = 0.5 ofac  for solv excl surf - overlapping factor (from 0 to 1) larger the better def = 0.8 rd  Solvent radius ndiv  level of subdivision of the original triangles (from 1 to 5) def = 3 ass1  for solv excl surf - assign surfaces of axx spheres to real ones (def = FALSE) natom  total number of centers ghost  flag to indicate the presence of ghost atoms

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