Rename fix (fe8244c1) · Commits · 郑智淋 / lammps

src/USER-PINNING/fix_rhoKUmbrella.cpp→src/USER-PINNING/fix_rhok.cpp

+17 −18

Original line number	Diff line number	Diff line
		@@ -5,16 +5,17 @@

		The usage is as follows:

		fix [name] [groupID] rhoKUmbrella [nx] [ny] [nz] [kappa = spring constant] [rhoK0]
		fix [name] [groupID] rhoK [nx] [ny] [nz] [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
		Tweaked again March 4th 2012 by Ulf Pedersen.
		Tweaked again March 4th 2012 by Ulf R. Pedersen,
		September 2016 by Ulf R. Pedersen
		*/

		#include "fix_rhoKUmbrella.h"
		#include "fix_rhok.h"
		#include "error.h"
		#include "update.h"
		#include "respa.h"
		@@ -32,7 +33,7 @@ using namespace FixConst;

		// Constructor: all the parameters to this fix specified in
		// the LAMMPS input get passed in
		FixRhoKUmbrella::FixRhoKUmbrella( LAMMPS* inLMP, int inArgc, char** inArgv )
		FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv )
		: Fix( inLMP, inArgc, inArgv )
		{
		// Check arguments
		@@ -64,7 +65,7 @@ FixRhoKUmbrella::FixRhoKUmbrella( LAMMPS* inLMP, int inArgc, char** inArgv )
		mRhoK0 = atof( inArgv[7] );
		}

		FixRhoKUmbrella::~FixRhoKUmbrella()
		FixRhok::~FixRhok()
		{
		}

		@@ -73,7 +74,7 @@ FixRhoKUmbrella::~FixRhoKUmbrella()

		// Tells LAMMPS where this fix should act
		int
		FixRhoKUmbrella::setmask()
		FixRhok::setmask()
		{
		int mask = 0;

		@@ -88,7 +89,7 @@ FixRhoKUmbrella::setmask()
		return mask;
		}

		/*int FixRhoKUmbrella::setmask()
		/*int FixRhok::setmask()
		{
		int mask = 0;
		mask \|= POST_FORCE;
		@@ -100,7 +101,7 @@ FixRhoKUmbrella::setmask()

		// Initializes the fix at the beginning of a run
		void
		FixRhoKUmbrella::init()
		FixRhok::init()
		{
		// RESPA boilerplate
		if( strcmp( update->integrate_style, "respa" ) == 0 )
		@@ -122,7 +123,7 @@ FixRhoKUmbrella::init()

		// Initial application of the fix to a system (when doing MD)
		void
		FixRhoKUmbrella::setup( int inVFlag )
		FixRhok::setup( int inVFlag )
		{
		if( strcmp( update->integrate_style, "verlet" ) == 0 )
		post_force( inVFlag );
		@@ -136,14 +137,14 @@ FixRhoKUmbrella::setup( int inVFlag )

		// Initial application of the fix to a system (when doing minimization)
		void
		FixRhoKUmbrella::min_setup( int inVFlag )
		FixRhok::min_setup( int inVFlag )
		{
		post_force( inVFlag );
		}

		// Modify the forces calculated in the main force loop of ordinary MD
		void
		FixRhoKUmbrella::post_force( int inVFlag )
		FixRhok::post_force( int inVFlag )
		{
		double **x = atom->x;
		double **f = atom->f;
		@@ -168,11 +169,9 @@ FixRhoKUmbrella::post_force( int inVFlag )
		MPI_Allreduce( mRhoKLocal, mRhoKGlobal,
		2, MPI_DOUBLE, MPI_SUM, world );

		// WARNING!!!!! < \sum_{i,j} e^{-ik.(r_i - r_j)} > ~ N, so
		// Info: < \sum_{i,j} e^{-ik.(r_i - r_j)} > ~ N, so
		// we define rho_k as (1 / sqrt(N)) \sum_i e^{-i k.r_i}, so that
		// <rho_k^2> is intensive.
		//
		// Don't forget this two years from now when you change the system size!!!
		mRhoKGlobal[0] /= mSqrtNThis;
		mRhoKGlobal[1] /= mSqrtNThis;

		@@ -207,7 +206,7 @@ FixRhoKUmbrella::post_force( int inVFlag )

		// Forces in RESPA loop
		void
		FixRhoKUmbrella::post_force_respa( int inVFlag, int inILevel, int inILoop )
		FixRhok::post_force_respa( int inVFlag, int inILevel, int inILoop )
		{
		if( inILevel == mNLevelsRESPA - 1 )
		post_force( inVFlag );
		@@ -215,14 +214,14 @@ FixRhoKUmbrella::post_force_respa( int inVFlag, int inILevel, int inILoop )

		// Forces in minimization loop
		void
		FixRhoKUmbrella::min_post_force( int inVFlag )
		FixRhok::min_post_force( int inVFlag )
		{
		post_force( inVFlag );
		}

		// Compute the change in the potential energy induced by this fix
		double
		FixRhoKUmbrella::compute_scalar()
		FixRhok::compute_scalar()
		{
		double rhoK = sqrt( mRhoKGlobal[0]*mRhoKGlobal[0]
		+ mRhoKGlobal[1]*mRhoKGlobal[1] );
		@@ -232,7 +231,7 @@ FixRhoKUmbrella::compute_scalar()

		// Compute the ith component of the vector
		double
		FixRhoKUmbrella::compute_vector( int inI )
		FixRhok::compute_vector( int inI )
		{
		if( inI == 0 )
		return mRhoKGlobal[0]; // Real part

src/USER-PINNING/fix_rhoKUmbrella.h→src/USER-PINNING/fix_rhok.h

+8 −8

Original line number	Diff line number	Diff line
		/*
		fix_rhoK_umbrella.h
		fix_rhok.h

		A fix to do umbrella sampling on rho(k).

		@@ -15,24 +15,24 @@

		#ifdef FIX_CLASS

		FixStyle(rhoKUmbrella,FixRhoKUmbrella)
		FixStyle(rhok,FixRhok)

		#else

		#ifndef __FIX_RHOKUMBRELLA__
		#define __FIX_RHOKUMBRELLA__
		#ifndef __FIX_RHOK__
		#define __FIX_RHOK__

		#include "fix.h"

		namespace LAMMPS_NS {

		class FixRhoKUmbrella : public Fix
		class FixRhok : public Fix
		{
		public:
		// Constructor: all the parameters to this fix specified in
		// the LAMMPS input get passed in
		FixRhoKUmbrella( LAMMPS* inLMP, int inArgc, char** inArgv );
		virtual ~FixRhoKUmbrella();
		FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv );
		virtual ~FixRhok();

		// Methods that this fix implements
		// --------------------------------
		@@ -76,6 +76,6 @@ private:

		} // namespace LAMMPS_NS

		#endif // __FIX_RHOKUMBRELLA__
		#endif // __FIX_RHOK__
		#endif // FIX_CLASS

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