analysis.h Source File

00001 /* 
00002 // File:     analysis.h    < analysis.c >
00003 //
00004 // Purpose:  
00005 //    Structure definition for analysis class that performs all analysis
00006 //              business
00008 
00066 #include "maloc/maloc.h"
00067 #include "apbs/apbs.h"
00068 #include "isim/various.h"
00069 #include "isim/ssystem.h"
00070 
00071 #ifndef _ANALYSIS_H_
00075 #define _ANALYSIS_H_ 1
00076 
00077 
00087 typedef struct analysis{
00088 
00089         double *gridxyz;                                                
00090         double *pgrid;                                                  
00091         int **ngrid;                                                    
00092         double *normvol;                                                
00093         double *cellvol;                                                
00094         int gridpoints;                                         
00095         int gridres;                                                    
00096         int potcount;                                                   
00098         double pcres;                                                   
00099         int *pcxmax;                                                    
00100         int ***pccount;                                         
00101         int ***pccontr;                                         
00102         double *pcradii;                                                
00103         double *pclengths;                                      
00104         int **pcammcount;                                               
00105         int pcmmxmax;                                                   
00107         FILE *GEnergy;                                                  
00108         FILE *MEnergy;                                                  
00109         FILE *SEnergy;                                                  
00110         FILE *Numbers;                                                  
00111         FILE *log;                                                              
00112         FILE *error;                                                    
00113         char *errname;                                                  
00114         char *logname;                                                  
00116         int (*analysis_grbuilder)(struct analysis *thee, ssystem *kalle);                                       
00117         int (*analysis_get_gridpoint)(double rad, double len, int res, double *xyz);    
00118         void (*analysis_paircorr)(struct analysis *thee, ssystem *kalle, int step);     
00120 } analysis;
00121 
00122 
00123 #ifndef _ANALYSIS_INLINES_
00124 
00125 #else
00126 
00127 #endif /* ifndef _ANALYSIS_INLINES_ */
00128 
00138 analysis* analysis_ctor(char *inputpath, int len);
00139 
00148 void analysis_dtor(analysis *thee, int len);
00149 
00159 int sphere_grbuilder(analysis *thee, ssystem *kalle);
00160 
00170 int cylinder_grbuilder(analysis *thee, ssystem *kalle);
00171 
00182 void sphere_paircorr(analysis *thee, ssystem *kalle, int step);
00183 
00194 void cylinder_paircorr(analysis *thee, ssystem *kalle, int step);
00195 
00207 int sphere_get_gridpoint(double rad, double len, int res, double *xyz);
00208 
00220 int cylinder_get_gridpoint(double rad, double len, int res, double *xyz);
00221 
00232 void analysis_grpot(analysis *thee, ssystem *kalle, int step);
00233 
00243 void analysis_setup(analysis *thee, ssystem *kalle);
00244 
00250 void analysis_reset_files(analysis *thee);
00251 
00257 void analysis_kill_files(analysis *thee);
00258 
00270 void analysis_make(analysis *thee, ssystem *kalle, int step);
00271 
00283 char* analysis_sysname(char *s, char* name, int nr, int max);
00284 
00291 void analysis_grdtor(analysis *thee, ssystem *kalle);
00292 
00306 void analysis_mmpaircorr(analysis *thee, ssystem *kalle, int step);
00307 
00308 #endif /*ifndef _ANALYSIS_H_*/
00309 
00310 
00311