box.h

#pragma once
#include "math/realn.h"
#include "tool/rcman.h"
 
namespace tinker {
 
enum class BoxShape
{
   UNBOUND, 
   ORTHO,   
   MONO,    
   TRI,     
   OCT      
};
 
struct Box
{
   BoxShape box_shape;
   real3 lvec1, lvec2, lvec3;
   real3 recipa, recipb, recipc;
};
 
void boxData(RcOp);               
void boxDataP1(RcOp);             
void boxExtent(double newExtent); 
void boxSetCurrent(const Box& p); 
void boxGetCurrent(Box& p);       
void boxSetCurrentRecip();        
void boxSetTinker(const Box& p);  
 
void boxCopyin();
 
void boxLattice(Box& p, BoxShape sh, //
   double a, double b, double c,     //
   double alphaDeg, double betaDeg, double gammaDeg);
 
real boxVolume();
 
//====================================================================//
//                                                                    //
//                          Global Variables                          //
//                                                                    //
//====================================================================//
 
TINKER_EXTERN BoxShape box_shape;
TINKER_EXTERN real3 lvec1;
TINKER_EXTERN real3 lvec2;
TINKER_EXTERN real3 lvec3;
TINKER_EXTERN real3 recipa;
TINKER_EXTERN real3 recipb;
TINKER_EXTERN real3 recipc;
 
#define TINKER_IMAGE_LVEC_PARAMS  real3 lvec1, real3 lvec2, real3 lvec3
#define TINKER_IMAGE_LVEC_ARGS    lvec1, lvec2, lvec3
#define TINKER_IMAGE_RECIP_PARAMS real3 recipa, real3 recipb, real3 recipc
#define TINKER_IMAGE_RECIP_ARGS   recipa, recipb, recipc
#define TINKER_IMAGE_PARAMS       BoxShape box_shape, TINKER_IMAGE_LVEC_PARAMS, TINKER_IMAGE_RECIP_PARAMS
#define TINKER_IMAGE_ARGS         box_shape, TINKER_IMAGE_LVEC_ARGS, TINKER_IMAGE_RECIP_ARGS
 
TINKER_EXTERN Box* trajbox; 
 
}