SpecSolution.h

/* SpecSolution header file
 * Generic class to deal with species involving homogenious speciation
 * 7/17/06 added capability to handle charge balance constraints.
 * $Id: SpecSolution.h,v 1.35 2007/11/30 09:25:52 kress Exp $
 */

#ifndef SPECSOLUTION_H
#define SPECSOLUTION_H

#include <float.h>
#include <stdio.h>
#include "Solution.h"

class SpecSolution: public Solution {
 public:
  SpecSolution();
  virtual ~SpecSolution();

  // persistent phase properties ///////////
  int getNspec(void);    
  virtual const char *getSpecName(int i);
  virtual const char *getSpecFormula(int i);

  // setting methods //////////////////////
  virtual void setTk(double ltk);
  virtual void setPa(double lpa);
  virtual void setMoles(double m) throw(PhaseError *);
  virtual void setComps(double *lcomps);
  virtual void setSpecs(double *lspecs);
  virtual void setSpecsFull(double *lspecs);

  // getting methods ///////////////////////
  virtual void getSpecs(double *lspecs);

  // Gibbs and derivatives
  double getGibbs();                // Overrides Solution
  virtual double getMu0(int ispec);
  virtual double getMu(int i);
  virtual double getCompMu(int i);
  virtual double getSpecMu(int i);
  virtual double getdMudX(int i,int j);
  virtual void getd2Gdm2(double **d2gdm2);
  virtual void getd3Gdm3(double ***d3Gdm3);
  double getGmix();                 // Overrides Solution

  // enthalpy and derivatives
  virtual double getEnthalpy();             // Overrides Solution
  virtual double getHmix();                 // Overrides Solution

  // entropy and derivatives
  virtual double getEntropy();              // Overrides Solution
  virtual void  getdSdm(double *dsdm);
  virtual void  getd2Sdm2(double **d2sdm2);
  virtual double getSmix();                 // Overrides Solution

  // heat capacity and derivatives
  virtual double getCp();
  virtual double getdCpdT();

  // volume and derivatives
  virtual double getVolume();               // Overrides Solution
  virtual double getVmix();
  virtual double getdVdT();

  // utility functions ////////////////////////
  virtual void supressSpecies(int i);
  virtual void setSpeciateTolerance(double tol);
  virtual void update();
  virtual double getSpecCalcErr();
  virtual int isUpdated();
  int verbose; 
  virtual void printAll();

 protected:
  int *supressSpec;
  static const int TSUPRESS = 1; 
  static const int PSUPRESS = 2;
  static const int SUPRESS = 4;
  int *rdx;
  double *mu;
  double **dmuds;
  double **K;
  double **m1,**m2,**m3,*v1,*v2,***mmm;
  double *specs;
  double specSum;
  double **spstoich;    
  double **nu;
  int nuRank;
  double *specCharge;

  virtual int speciate();
  virtual int speciate_function(double tol);
  virtual void init();
  virtual int fillSpecs();
  virtual void fillComps();
  virtual void index();
  virtual void getd2Gds2(double **d2gds2);
  virtual void getd3Gds2dT(double **d3gds2dt);
  virtual void getd3Gds3(double ***d3gds3);
  virtual void getdSds(double *dsds);
  virtual void getdVds(double *dsds);
  virtual void updateTransformKernel();
  virtual double dmufunc(int m,int p,double *s);

 private:
  double spectol;
  double *rhs,*psi,*b,*bm,*delta;
};

#endif