(4f1710bf) · Commits · 郑智淋 / lammps

src/compute_variable.cpp

0 → 100644

+67 −0

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#include "mpi.h"
		#include "string.h"
		#include "stdlib.h"
		#include "compute_variable.h"
		#include "input.h"
		#include "variable.h"
		#include "error.h"

		using namespace LAMMPS_NS;

		enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM}; // also in variable.cpp

		/* ---------------------------------------------------------------------- */

		ComputeVariable::ComputeVariable(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		{
		if (narg != 4) error->all("Illegal compute variable command");

		// store variable name

		int n = strlen(arg[3]) + 1;
		varname = new char[n];
		strcpy(varname,arg[3]);

		scalar_flag = 1;
		extensive = 0;
		}

		/* ---------------------------------------------------------------------- */

		ComputeVariable::~ComputeVariable()
		{
		delete [] varname;
		}

		/* ---------------------------------------------------------------------- */

		void ComputeVariable::init()
		{
		// check if variable exists

		int ivariable = input->variable->find(varname);
		if (ivariable < 0)
		error->all("Could not find compute variable name");
		}

		/* ---------------------------------------------------------------------- */

		double ComputeVariable::compute_scalar()
		{
		scalar = atof(input->variable->retrieve(varname));
		return scalar;
		}

src/compute_variable.h

0 → 100644

+34 −0

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#ifndef COMPUTE_VARIABLE_H
		#define COMPUTE_VARIABLE_H

		#include "compute.h"

		namespace LAMMPS_NS {

		class ComputeVariable : public Compute {
		public:
		ComputeVariable(class LAMMPS , int, char *);
		~ComputeVariable();
		void init();
		double compute_scalar();

		private:
		char *varname;
		};

		}

		#endif

src/compute_variable_atom.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -21,6 +21,8 @@

		using namespace LAMMPS_NS;

		enum{INDEX,LOOP,EQUAL,WORLD,UNIVERSE,ULOOP,ATOM}; // also in variable.cpp

		/* ---------------------------------------------------------------------- */

		ComputeVariableAtom::ComputeVariableAtom(LAMMPS lmp, int narg, char *arg) :
		@@ -53,13 +55,11 @@ ComputeVariableAtom::~ComputeVariableAtom()

		void ComputeVariableAtom::init()
		{
		// set ivariable used by this compute
		// set ivariable used by this compute and check if it exists

		ivariable = input->variable->find(varname);
		if (ivariable < 0)
		error->all("Could not find compute variable name");

		// test if variable of correct ATOM type
		}

		/* ---------------------------------------------------------------------- */

src/style.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -84,6 +84,7 @@ CommandStyle(write_restart,WriteRestart)
		#include "compute_temp_partial.h"
		#include "compute_temp_ramp.h"
		#include "compute_temp_region.h"
		#include "compute_variable.h"
		#include "compute_variable_atom.h"
		#endif

		@@ -100,6 +101,7 @@ ComputeStyle(temp,ComputeTemp)
		ComputeStyle(temp/partial,ComputeTempPartial)
		ComputeStyle(temp/ramp,ComputeTempRamp)
		ComputeStyle(temp/region,ComputeTempRegion)
		ComputeStyle(variable,ComputeVariable)
		ComputeStyle(variable/atom,ComputeVariableAtom)
		#endif

		@@ -301,6 +303,7 @@ RegionStyle(union,RegUnion)

		// style files for optional packages

		//#include "style_asphere.h"
		#include "style_class2.h"
		#include "style_dpd.h"
		#include "style_granular.h"

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