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Timestep.h

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/***************************************************************************
 *cr                                                                       
 *cr            (C) Copyright 1995-2019 The Board of Trustees of the           
 *cr                        University of Illinois                       
 *cr                         All Rights Reserved                        
 *cr                                                                   
 ***************************************************************************/

/***************************************************************************
 * RCS INFORMATION:
 *
 *      $RCSfile: Timestep.h,v $
 *      $Author: johns $        $Locker:  $             $State: Exp $
 *      $Revision: 1.53 $       $Date: 2019/01/17 21:21:02 $
 *
 ***************************************************************************
 * DESCRIPTION:
 *
 * The Timestep class, which stores coordinates, energies, etc. for a
 * single timestep.
 *
 * Note: As more data is stored for each step, it should go in here.  For
 * example, H-Bonds could be calculated each step.
 ***************************************************************************/
#ifndef TIMESTEP_H
#define TIMESTEP_H

#include "ResizeArray.h"
#include "Matrix4.h"
#include "QMTimestep.h"

// Energy terms and temperature stored for each timestep
// TSENERGIES must be the last element.  It indicates the number
// energies.  (TSE_TOTAL is the total energy).  If you add fields here
// you should also add the lines in MolInfo.C so you can get access to
// the fields from Tcl.
enum { TSE_BOND, TSE_ANGLE, TSE_DIHE, TSE_IMPR, TSE_VDW, TSE_COUL,
       TSE_HBOND, TSE_KE, TSE_PE, TSE_TEMP, TSE_TOTAL, TSE_VOLUME,
       TSE_PRESSURE, TSE_EFIELD, TSE_UREY_BRADLEY, TSE_RESTRAINT,
       TSENERGIES};

class Timestep {
public:
  int num;                  
  int page_align_sz;        
  float *pos;               
  float *pos_ptr;           
  float *vel;               
  float *force;             
  float *user;              
  float *user2;             
  float *user3;             
  float *user4;             
  QMTimestep *qm_timestep;  
  float energy[TSENERGIES]; 
  int timesteps;            
  double physical_time;     

  float a_length, b_length, c_length, alpha, beta, gamma;

  void get_transform_vectors(float v1[3], float v2[3], float v3[3]) const;
 
  void get_transforms(Matrix4 &a, Matrix4 &b, Matrix4 &c) const;

  void get_transform_from_cell(const int *cell, Matrix4 &trans) const;

  Timestep(int n, int pagealignsz=1); 
  Timestep(const Timestep& ts);       
  ~Timestep(void);                    
  
  void zero_values();                 
};

#endif

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