root/trunk/matml/src/ternary/gibbs.h

/***************************************
  $Header$

  This is the gibbs.h header file with structures and prototypes for
  calculating phase diagrams, currently only ternaries.
  ***************************************/


#ifndef GIBBS_H
#define GIBBS_H    /*+ To stop multiple inclusions. +*/

#include <stdio.h>
#include "freenergy.h"

typedef struct {
  double x;      /*+ Visualization
                   +latex+$x$-coordinate ($0\rightarrow1$)
                   -latex-x-coordinate (0 -> 1)
                   +*/
  double y;      /*+ Visualization
                   +latex+$y$-coordinate
                   -latex-y-coordinate
                   (scaled free energy) +*/
  double z;      /*+ Visualization
                   +latex+$z$-coordinate ($0\rightarrow\sqrt{3}/2$)
                   -latex-z-coordinate (0 -> sqrt(3)/2) +*/
  double red;    /*+ Visualization color red value
                   +latex+($0\rightarrow1$)
                   -latex-(0 -> 1)
                   +*/
  double green;  /*+ Visualization color green value
                   +latex+($0\rightarrow1$)
                   -latex-(0 -> 1)
                   +*/
  double blue;   /*+ Visualization color blue value
                   +latex+($0\rightarrow1$)
                   -latex-(0 -> 1)
                   +*/
  double alpha;  /*+ Visualization color alpha value
                   +latex+($0\rightarrow1$)
                   -latex-(0 -> 1)
                   +*/
} visual_point; /*+ Visualization "point" structure. +*/

typedef enum {
  ONE_PHASE_EDGE=0, /*+ One phase's boundary edges +*/
  TIE_SIMPLICES,    /*+ Tie lines between two phases, triangles between three,
                      etc. +*/
  SPINODAL          /*+ Spinodal boundary +*/
} phase_boundary_type;

typedef struct {
  int compos;   /*+ Number of points in a boundary edge +*/
  int *edges;   /*+ Edges with indices of energy_points comprising a phase
                  boundary; each edge has compos points +*/
  int n_edges;  /*+ Number of edges comprising this boundary +*/
  int *phases;  /*+ Phases involved (energy_params indices) starting with the
                  "current" phase +*/
  int n_phases; /*+ Number of phases involved +*/
  phase_boundary_type type; /*+ See phase_boundary_flags typedef enum +*/
} phase_boundary; /*+ Phase boundary structure which can store either the
                    boundary between a single phase and a multi-phase region,
                    or the tie lines/simplices across a multi-phase region +*/

typedef enum {
  ONE_PHASE=0,
  CRITICAL_POINT,
  TWO_PHASE,
  THREE_PHASE,
  ALL_TYPES=127
} facet_type;

typedef struct {
  int vertex [3];
  facet_type type;
} hull_facet;

/* From spinodal.c */
int calc_spinodal
(energy_point **points, int *n_points, int *triangle_indices, int n_triangles,
 double T, double P, energy_params *eparams, int efunc,
 phase_boundary *spinreturn);

/* From geomview.c */
int GeomviewBegin (FILE **geompipe, char *version);
int GeomviewDisplayTriangleCOFF
(FILE *geompipe, char *name, char *label, char *appearance,
 int npoints, visual_point *points, int ntriangles, int *vertices);
int GeomviewDisplayFacets
(FILE *geompipe, char *name, char *label, char *appearance,
 int npoints, visual_point *points, int numfacets, hull_facet *facets,
 facet_type type);
int GeomviewDisplayPhaseBoundary
(FILE *geompipe, char *name, char *label, char *appearance,
 int npoints, visual_point *points, phase_boundary *theboundary);
int GeomviewEnd (FILE **geompipe);

/* From qhull.c */
int hullCalculate
(int dim, energy_point *points, int numpoints, energy_params *eparams,
 int nparams, double T, double P, hull_facet **facets, int *numfacets);
int hullRefine
(energy_point **points, int *numpoints, hull_facet **facets, int *numfacets,
 energy_params *eparams, int nparams, double T,double P,
 double newton_tolerance, double vertex_tolerance, int one_phase_refine);
int hullReturnPhaseBoundaries
(energy_point *points, int n_points, hull_facet *facets, int n_facets,
 energy_params *eparams, double T, double P,
 phase_boundary **boundaries, int *n_bounds);
char *hullQHullVersion ();

/* From book.c */
int init_triangle_array
(int resolution, energy_point *points, int efunc,
 double A2, double A3, double B2, double B3, double C2, double C3);
int init_rectangle_array
(int res2, int res3, energy_point *points, int efunc,
 double A2, double A3, double B2, double B3);
int init_triangle_vertices (int resolution, int *vertex_array, int offset);
int init_rectangle_vertices (int res2, int res3, int *vertex_array, int offset);
int energy_to_visual_array
(int num_points, energy_point *epoints, visual_point **tpoints, double y0,
 double G0, double y1, double G1, double *Gmin, double *Gmax, int square);

#endif /* GIBBS_H */