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lammps/src/fix_rhok.h
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fix_rhok.h
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/*
fix_rhok.h
A fix to do umbrella sampling on rho(k).
The usage is as follows:
fix [name] [groupID] rhoKUmbrella [kx] [ky] [kz] [kappa = spring constant] [rhoK0]
where k_i = (2 pi / L_i) * n_i
Written by Ulf Pedersen and Patrick Varilly, 4 Feb 2010
Tweaked for LAMMPS 15 Jan 2010 version by Ulf Pedersen, 19 Aug 2010
*/
#ifdef FIX_CLASS
FixStyle(rhok,FixRhok)
#else
#ifndef __FIX_RHOK__
#define __FIX_RHOK__
#include "fix.h"
namespace LAMMPS_NS {
class FixRhok : public Fix
{
public:
// Constructor: all the parameters to this fix specified in
// the LAMMPS input get passed in
FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv );
virtual ~FixRhok();
// Methods that this fix implements
// --------------------------------
// Tells LAMMPS where this fix should act
int setmask();
// Initializes the fix at the beginning of a run
void init();
// Initial application of the fix to a system (when doing MD / minimization)
void setup( int inVFlag );
void min_setup( int inVFlag );
// Modify the forces calculated in the main force loop, either when
// doing usual MD, RESPA MD or minimization
void post_force( int inVFlag );
void post_force_respa( int inVFlag, int inILevel, int inILoop );
void min_post_force( int inVFlag );
// Compute the change in the potential energy induced by this fix
double compute_scalar();
// Compute the ith component of the vector associated with this fix
double compute_vector( int inI );
private:
// RESPA boilerplate
int mNLevelsRESPA;
// Defining parameters for this umbrella
double mK[3], mKappa, mRhoK0;
// Number of particles affected by the fix
int mNThis;
double mSqrtNThis;
// Real and imaginary parts of rho_k := sum_i exp( - i k . r_i )
double mRhoKLocal[2], mRhoKGlobal[2];
};
} // namespace LAMMPS_NS
#endif // __FIX_RHOK__
#endif // FIX_CLASS
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