atom.h

#pragma once
#include "ff/precision.h"
#include "tool/rcman.h"
#include <fstream>
 
namespace tinker {
 
void nData(RcOp);
void massData(RcOp);
void xyzData(RcOp);
 
void copyPosToXyz();
 
void copyPosToXyz(bool refreshNBList);
 
void bounds();
 
//====================================================================//
//                                                                    //
//                          Global Variables                          //
//                                                                    //
//====================================================================//
 
TINKER_EXTERN int padded_n; 
TINKER_EXTERN int n;        
TINKER_EXTERN int trajn;    
 
TINKER_EXTERN real* x;     
TINKER_EXTERN real* y;     
TINKER_EXTERN real* z;     
TINKER_EXTERN real* trajx; 
TINKER_EXTERN real* trajy; 
TINKER_EXTERN real* trajz; 
 
TINKER_EXTERN pos_prec *xpos, *ypos, *zpos;
static_assert(sizeof(pos_prec) >= sizeof(real), "Type pos_prec cannot be shorter than type real.");
 
TINKER_EXTERN double* mass;    
TINKER_EXTERN double* massinv; 
 
}