us_math2.h

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#ifndef US_MATH_H
#define US_MATH_H

#include <QtCore>
#include "us_extern.h"
#include "us_dataIO.h"
#include "us_solution.h"

#define sq(x) ((x) * (x))
#ifndef max
   #define max(a,b) (((a) > (b)) ? (a) : (b))
#endif

#ifndef min
   #define min(a,b) (((a) < (b)) ? (a) : (b))
#endif

#ifndef swap_double
   // No need to protect a and b for swap
   #define swap_double(a,b) {double t = a; a=b; b=t;}
#endif

class US_UTIL_EXTERN US_Math2
{
   public:
      class Peptide
      {
         public:
         uint   a;        
         uint   b;        
         uint   c;        
         uint   d;        
         uint   e;        
         uint   f;        
         uint   g;        
         uint   h;        
         uint   i;        
         uint   j;        
         uint   k;        
         uint   l;        
         uint   m;        
         uint   n;        
         uint   o;        
         uint   p;        
         uint   q;        
         uint   r;        
         uint   s;        
         uint   t;        
         uint   u;        
         uint   v;        
         uint   w;        
         uint   x;        
         uint   y;        
         uint   z;        
         uint   dab;      
         uint   dpr;      
         double vbar;     
         double vbar20;   
         double mw;       
         double vbar_sum; 
         double weight;   
         double e280;     
         uint   residues; 
      };

      class SolutionData
      {
         public:
         double density;          
         double viscosity;        
         double vbar;             
         double vbar20;           
         double density_wt;       
         double density_tb;       
         double viscosity_wt;     
         double viscosity_tb;     
         double buoyancyb;        
         double buoyancyw;        
         double s20w_correction;  
         double D20w_correction;  
         bool   manual;           
      };


      static double  box_muller( double, double );

      static double  ranf      ( void );      

      static double linefit   ( double**, double**, double*, double*, double*, 
                                double* , int );

      static int nearest_curve_point( double*, double*, const int, bool,
                                      double&, double&, double*, double*,
                                      double*, double* );

      static bool intersect( double&, double&, double&, double&,
                             double*, double* );


      static bool intersect( double*, double*, int, double*, double*, int,
                             double*, double* );

      static void calc_vbar( Peptide&, const QString&, double );

      
      static double adjust_vbar20( double vbar, double degC )
      { return vbar + 4.25e-4 * ( degC - 20.0 ); }

      
      static double adjust_vbar( double vbar, double degC )
      { return vbar + 4.25e-4 * ( 20.0 - degC ); }


      static void data_correction( double, SolutionData& );

      static double normal_distribution( double, double, double );


      static double time_correction( const QVector< US_DataIO::EditedData >& );

      static uint randomize( void );

      static uint randomize( uint );

      static int nnls(
         double* a, int a_dim1, int m, int n,
         double* b,
         double* x,
         double* rnorm  = NULL,
         double* wp     = NULL,  
         double* zzp    = NULL, 
         int*    indexp = NULL
         );

      static void gaussian_smoothing( QVector< double >&, int );

      static double calcCommonVbar( US_Solution&, double );

      static double erfc( double );

      static int best_grid_reps( int&, int& );

      private:

      static void _nnls_g1 ( double a, double b, double*, double*, double* );
      static int  _nnls_h12( int, int, int, int m, double*, int,
                             double*, double *, int, int, int );
};
#endif