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/*
Copyright (C) 2003 by Sean David Fleming
sean@ivec.org
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
The GNU GPL can also be found at http://www.gnu.org
*/
/**************/
/* structures */
/**************/
struct surface_property_pak
{
float de; /* distance to the nearest exernal atom */
int eType; /* atomic number of the nearest external atom */
float di; /* distance to the nearest internal atom */
int iType; /* atomic number of the nearest internal atom */
float shape_index;
float curvedness; /* properties based on surface curvature */
float promol_den; /* promolecule density, for Hirshfeld surface (== half pro crystal density) */
};
struct smv_pak
{
gdouble value;
gdouble colour[3];
/* Added by JJM */
gfloat property; /* property should eventually be replaced by the struct */
struct surface_property_pak properties;
/* coords */
gdouble x[3];
gdouble rx[3];
/* normal */
gdouble n[3];
gdouble nx[3];
/* adjacent point */
GSList *adj;
};
struct smt_pak
{
struct smv_pak *point[3];
};
/**************/
/* prototypes */
/**************/
//void ms_properties(gint method, GSList *ms_points, struct model_pak *model);
void ms_colour_surface(gint, gint, GSList *, struct model_pak *);
void ms_dock_colour(gdouble *, gdouble, gdouble, gdouble);
void ms_epot_colour(gdouble *, gdouble, gdouble, gdouble);
void ms_afm_colour(gdouble *, gdouble, struct model_pak *);
void ms_hfs_colour(gdouble *, gdouble);
void ms_colour_by_de(GSList *, struct model_pak *);
void ms_colour_by_shape(GSList *points, struct model_pak *model, gint propertyType, gint method);
void ms_cube(gdouble, gint, gint, struct model_pak *);
/****************************************************************/
/* I've included these here because I am using them in molsurf, */
/* but they should probably go somewhere more sensible (JJM) */
/****************************************************************/
#define MAX(a,b) (((a) > (b)) ? (a) : (b))
#define MIN(a,b) (((a) < (b)) ? (a) : (b))
/****************************************************************/
/* Enumerated types for surface properties */
/* */
/* These values currently determine which property is */
/* calculated, but they will eventually flag which property */
/* is currently displayed. */
/****************************************************************/
enum { CURVEDNESS, /* */
SHAPE_INDEX,
DE, /* distance to the nearest atom outside the surface */
DI, /* distance to the nearest atom inside the surface */
ETYPE, /* atomic number of the nearest atom outside the surface */
ITYPE, /* atomic number of the nearest atom inside the surface */
PROMOL_DEN, /* total electron density from the promolecule (equals half the total procrystal density */
AFM,
ELPOT,
};
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