forked from lijiext/lammps
Rename fix
This commit is contained in:
Ulf R. Pedersen
parent
3381a43378
commit
fe8244c1c2
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@ -5,16 +5,17 @@
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The usage is as follows:
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fix [name] [groupID] rhoKUmbrella [nx] [ny] [nz] [kappa = spring constant] [rhoK0]
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fix [name] [groupID] rhoK [nx] [ny] [nz] [kappa = spring constant] [rhoK0]
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where k_i = (2 pi / L_i) * n_i
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Written by Ulf Pedersen and Patrick Varilly, 4 Feb 2010
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Tweaked for LAMMPS 15 Jan 2010 version by Ulf Pedersen, 19 Aug 2010
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Tweaked again March 4th 2012 by Ulf Pedersen.
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Tweaked again March 4th 2012 by Ulf R. Pedersen,
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September 2016 by Ulf R. Pedersen
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*/
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#include "fix_rhoKUmbrella.h"
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#include "fix_rhok.h"
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#include "error.h"
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#include "update.h"
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#include "respa.h"
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@ -32,7 +33,7 @@ using namespace FixConst;
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// Constructor: all the parameters to this fix specified in
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// the LAMMPS input get passed in
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FixRhoKUmbrella::FixRhoKUmbrella( LAMMPS* inLMP, int inArgc, char** inArgv )
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FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv )
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: Fix( inLMP, inArgc, inArgv )
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{
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// Check arguments
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@ -64,7 +65,7 @@ FixRhoKUmbrella::FixRhoKUmbrella( LAMMPS* inLMP, int inArgc, char** inArgv )
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mRhoK0 = atof( inArgv[7] );
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}
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FixRhoKUmbrella::~FixRhoKUmbrella()
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FixRhok::~FixRhok()
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{
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}
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@ -73,7 +74,7 @@ FixRhoKUmbrella::~FixRhoKUmbrella()
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// Tells LAMMPS where this fix should act
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int
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FixRhoKUmbrella::setmask()
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FixRhok::setmask()
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{
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int mask = 0;
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@ -88,7 +89,7 @@ FixRhoKUmbrella::setmask()
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return mask;
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}
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/*int FixRhoKUmbrella::setmask()
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/*int FixRhok::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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@ -100,7 +101,7 @@ FixRhoKUmbrella::setmask()
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// Initializes the fix at the beginning of a run
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void
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FixRhoKUmbrella::init()
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FixRhok::init()
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{
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// RESPA boilerplate
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if( strcmp( update->integrate_style, "respa" ) == 0 )
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@ -122,7 +123,7 @@ FixRhoKUmbrella::init()
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// Initial application of the fix to a system (when doing MD)
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void
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FixRhoKUmbrella::setup( int inVFlag )
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FixRhok::setup( int inVFlag )
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{
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if( strcmp( update->integrate_style, "verlet" ) == 0 )
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post_force( inVFlag );
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@ -136,14 +137,14 @@ FixRhoKUmbrella::setup( int inVFlag )
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// Initial application of the fix to a system (when doing minimization)
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void
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FixRhoKUmbrella::min_setup( int inVFlag )
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FixRhok::min_setup( int inVFlag )
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{
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post_force( inVFlag );
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}
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// Modify the forces calculated in the main force loop of ordinary MD
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void
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FixRhoKUmbrella::post_force( int inVFlag )
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FixRhok::post_force( int inVFlag )
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{
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double **x = atom->x;
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double **f = atom->f;
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@ -168,11 +169,9 @@ FixRhoKUmbrella::post_force( int inVFlag )
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MPI_Allreduce( mRhoKLocal, mRhoKGlobal,
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2, MPI_DOUBLE, MPI_SUM, world );
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// WARNING!!!!! < \sum_{i,j} e^{-ik.(r_i - r_j)} > ~ N, so
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// Info: < \sum_{i,j} e^{-ik.(r_i - r_j)} > ~ N, so
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// we define rho_k as (1 / sqrt(N)) \sum_i e^{-i k.r_i}, so that
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// <rho_k^2> is intensive.
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//
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// Don't forget this two years from now when you change the system size!!!
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mRhoKGlobal[0] /= mSqrtNThis;
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mRhoKGlobal[1] /= mSqrtNThis;
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@ -207,7 +206,7 @@ FixRhoKUmbrella::post_force( int inVFlag )
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// Forces in RESPA loop
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void
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FixRhoKUmbrella::post_force_respa( int inVFlag, int inILevel, int inILoop )
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FixRhok::post_force_respa( int inVFlag, int inILevel, int inILoop )
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{
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if( inILevel == mNLevelsRESPA - 1 )
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post_force( inVFlag );
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@ -215,14 +214,14 @@ FixRhoKUmbrella::post_force_respa( int inVFlag, int inILevel, int inILoop )
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// Forces in minimization loop
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void
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FixRhoKUmbrella::min_post_force( int inVFlag )
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FixRhok::min_post_force( int inVFlag )
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{
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post_force( inVFlag );
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}
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// Compute the change in the potential energy induced by this fix
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double
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FixRhoKUmbrella::compute_scalar()
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FixRhok::compute_scalar()
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{
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double rhoK = sqrt( mRhoKGlobal[0]*mRhoKGlobal[0]
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+ mRhoKGlobal[1]*mRhoKGlobal[1] );
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@ -232,7 +231,7 @@ FixRhoKUmbrella::compute_scalar()
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// Compute the ith component of the vector
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double
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FixRhoKUmbrella::compute_vector( int inI )
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FixRhok::compute_vector( int inI )
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{
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if( inI == 0 )
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return mRhoKGlobal[0]; // Real part
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@ -1,5 +1,5 @@
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/*
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fix_rhoK_umbrella.h
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fix_rhok.h
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A fix to do umbrella sampling on rho(k).
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@ -15,24 +15,24 @@
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#ifdef FIX_CLASS
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FixStyle(rhoKUmbrella,FixRhoKUmbrella)
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FixStyle(rhok,FixRhok)
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#else
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#ifndef __FIX_RHOKUMBRELLA__
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#define __FIX_RHOKUMBRELLA__
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#ifndef __FIX_RHOK__
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#define __FIX_RHOK__
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixRhoKUmbrella : public Fix
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class FixRhok : public Fix
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{
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public:
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// Constructor: all the parameters to this fix specified in
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// the LAMMPS input get passed in
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FixRhoKUmbrella( LAMMPS* inLMP, int inArgc, char** inArgv );
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virtual ~FixRhoKUmbrella();
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FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv );
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virtual ~FixRhok();
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// Methods that this fix implements
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// --------------------------------
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@ -76,6 +76,6 @@ private:
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} // namespace LAMMPS_NS
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#endif // __FIX_RHOKUMBRELLA__
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#endif // __FIX_RHOK__
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#endif // FIX_CLASS
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