/********************************************************
% 
% Written by:
% -- 
% John L. Weatherwax                2006-05-31
% 
% email: wax@alum.mit.edu
% 
% Please send comments and especially bug reports to the
% above email address.
% 
%-----

This header stores constants defined when performing the MD simulation.

*/
#ifndef _SIM_CONSTS_H_
#define _SIM_CONSTS_H_

struct SIM_CONSTS
{
  /* Total linear dimension ... the global cell size ... in Angstoms */ 
  double Gx,Gy;
  
  /* the maximum radius of a sphere required to enclose the particles 
     involved in any ONE bonded term (in Angstroms)
     rBonded < 4 ... NOT USED
  */ 
  double rBonded; 

  /* distance greater than which the van der Waals force terms can be 
     considered negilible (in Angstroms). Typical values fall between 9 & 12 
     also the cutoff radius for the modified electrostatic interactions
  */ 
  double dNonBonded; 

  /* the maximum interaction distance between any particle and any mesh point 
     ... NOT USED ... YET
   */ 
  double dSpreading; 

  /* */ 
  double dMotion; 

  /* the interaction radius (in Angstroms) ... currently set to dNonBonded above */ 
  double R; 

};
typedef struct SIM_CONSTS sim_consts; 

extern sim_consts simConsts;

#endif /* #define _SIM_CONSTS_H_ */