misc.h

#pragma once
#include "ff/precision.h"
#include "ff/timescale.h"
#include "tool/rcman.h"
 
namespace tinker {
void kineticEnergy(energy_prec& eksum_out, energy_prec (&ekin_out)[3][3], int n,
   const double* mass, const vel_prec* vx, const vel_prec* vy,
   const vel_prec* vz);
 
void kineticExplicit(T_prec& temp_out, energy_prec& eksum_out,
   energy_prec (&ekin_out)[3][3], const vel_prec* vx, const vel_prec* vy,
   const vel_prec* vz);
 
void kinetic(T_prec& temp);
 
void bussiThermostat(time_prec dt, T_prec temp);
 
void monteCarloBarostat(energy_prec epot, T_prec temp);
 
void berendsenBarostat(time_prec dt);
}
 
namespace tinker {
void mdData(RcOp);
void mdIntegrateData(RcOp);
 
void mdrest(int istep);
void mdrestPrintP1(bool prints, double e1, double e2, double e3,
   double totmass);
void mdPropagate(int nsteps, time_prec dt_ps);
 
constexpr unsigned RESPA_FAST = 1; // 2**0, fast group shall be 0.
constexpr unsigned RESPA_SLOW = 2; // 2**1, slow group shall be 1.
const TimeScaleConfig& respaTSConfig();
 
void mdsaveAsync(int istep, time_prec dt);
void mdsaveSynchronize();
void mdsaveData(RcOp);
}
 
//====================================================================//
//                                                                    //
//                          Global Variables                          //
//                                                                    //
//====================================================================//
 
namespace tinker {
TINKER_EXTERN energy_prec eksum;
TINKER_EXTERN energy_prec ekin[3][3];
 
TINKER_EXTERN pos_prec *x_pmonte, *y_pmonte, *z_pmonte;
 
TINKER_EXTERN double qbar;
TINKER_EXTERN double vbar;
TINKER_EXTERN double vbar_matrix[3][3];
}
 
namespace tinker {
TINKER_EXTERN grad_prec *gx1, *gy1, *gz1;
TINKER_EXTERN grad_prec *gx2, *gy2, *gz2;
}