energy.h Source File

00001 /* 
00002 // File:     energy.h    < energy.c >
00003 //
00004 // Purpose:  
00005 //    Structure definition for energy class that keeps track of all macromolecule-
00006 //              independent energy business (a little bit redundant)
00008 
00062 #ifndef _ENERGY_H_
00066 #define _ENERGY_H_ 1
00067 
00068 
00069 #include "maloc/maloc.h"
00070 #include "apbs/apbs.h"
00071 #include "isim/ionlist.h"
00072 #include "isim/various.h"
00073 
00079 typedef struct energy{
00080 
00081         char ionmodel;                  
00082         double Wges;                    
00083         double DWges;                   
00084         double Wmges;                   
00085         double Welec;                   
00086         double DWelec;                  
00087         double Wmelec;                  
00088         double Wcore;                   
00089         double DWcore;                  
00090         double Wmcore;                  
00091         double Westat;                  
00092         double DWestat;         
00093         double Wmestat;         
00095 } energy;
00096 
00097 
00098 #ifndef _ENERGY_INLINES_
00099 
00100 #else
00101 
00102 #endif /* ifndef _ENERGY_INLINES_ */
00103 
00109 energy* energy_ctor();
00110 
00116 void energy_dtor(energy *thee);
00117 
00128 void energy_all_interactions(energy *thee, ionlist *ions, int types);
00129 
00153 double energy_all_interactions2(energy *thee, ionlist *ions, int types, double *siasnew[], double *eiasnew[], double *coordsnew[]);
00154 
00175 void energy_added_ion(energy *thee, ionlist *ions, int types, int type, double *xyz, double *siasnew[], double *eiasnew[]);
00176 
00198 void energy_deleted_ion(energy *thee, ionlist *ions, int types, int type, int pos, double *xyz, double *siasnew[], double *eiasnew[]);
00199 
00221 void energy_moved_ion(energy *thee, ionlist *ions, int types, double *oldxyz, int type, int pos, double *siasnew[], double *eiasnew[]);
00222 
00248 void energy_some_interactions(energy *thee, ionlist *ions, int types, int type, int first, int last, double *siasnew[], double *eiasnew[], double *coordsnew[]);
00249 
00259 double energy_get_pot(ionlist *ions, int types, double *xyz);
00260 
00267 void energy_update(energy *thee);
00268 
00269 #endif /* ifndef _ENERGY_H_ */
00270 
00271 
00272