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lammps/src/USER-MANIFOLD/fix_nve_manifold_rattle.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
-----------------------------------------------------------------------
This file is a part of the USER-MANIFOLD package.
Copyright (2013-2014) Stefan Paquay, Eindhoven University of Technology.
License: GNU General Public License.
See the README file in the top-level LAMMPS directory.
This file is part of the user-manifold package written by
Stefan Paquay at the Eindhoven University of Technology.
This module makes it possible to do MD with particles constrained
to pretty arbitrary manifolds characterised by some constraint function
g(x,y,z) = 0 and its normal grad(g). The number of manifolds available
right now is limited but can be extended straightforwardly by making
a new class that inherits from manifold and implements all pure virtual
methods.
Thanks to Remy Kusters for beta-testing!
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(nve/manifold/rattle,FixNVEManifoldRattle)
#else
#ifndef LMP_FIX_NVE_MANIFOLD_RATTLE_H
#define LMP_FIX_NVE_MANIFOLD_RATTLE_H
#include "fix.h"
#include "manifold.h"
namespace LAMMPS_NS {
// namespace user_manifold {
class FixNVEManifoldRattle : public Fix {
public:
struct statistics {
statistics() : x_iters(0), v_iters(0), x_iters_per_atom(0),
v_iters_per_atom(0), natoms(0), dofs_removed(0),
last_out(0) {}
double x_iters, v_iters;
double x_iters_per_atom;
double v_iters_per_atom;
int natoms;
int dofs_removed;
bigint last_out;
};
FixNVEManifoldRattle(LAMMPS *, int &, char **, int = 1);
virtual ~FixNVEManifoldRattle();
// All this stuff is interface, so you DO need to implement them.
// Just delegate them to the workhorse classes.
virtual int setmask();
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void init();
virtual void reset_dt();
virtual void end_of_step();
virtual int dof(int);
virtual void setup(int){} // Not needed for fixNVE but is for fixNVT
virtual double memory_usage();
protected:
int nevery, next_output;
double dtv, dtf;
double tolerance;
int max_iter;
char **tstrs;
int *tvars;
int *tstyle;
int *is_var;
statistics stats;
int update_style;
int nvars;
user_manifold::manifold *ptr_m;
void print_stats( const char * );
int was_var( const char * );
virtual void update_var_params();
virtual void rattle_manifold_x( double *, double *, double *, double, double, tagint );
virtual void rattle_manifold_v( double *, double *, double *, double, tagint );
virtual void nve_x_rattle(int, int);
virtual void nve_v_rattle(int, int);
};
}
#endif // LMP_FIX_NVE_MANIFOLD_RATTLE_H
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: There is no manifold named ...
Self-explanatory. You requested a manifold whose name was not
registered at the factory.
E: Manifold pointer was NULL for some reason!
This indicates a bug. The factory was unable to properly create
the requested manifold even though it was registered. Send the
maintainer an e-mail.
E: Manifold ... needs at least ... argument(s)!
Self-explanatory. Provide enough arguments for the proper
creating of the requested manifold.
E: Parameter pointer was NULL!
This indicates a bug. The array that contains the parameters
could not be allocated. Send the maintainer an e-mail.
E: Could not allocate space for arg!
One of the arguments provided was too long (it contained
too many characters)
E: Option ... needs ... argument(s):
Self-explanatory. Read the documentation of this fix properly.
E: Illegal fix nve/manifold/rattle command! Option ... not recognized!
Self-explanatory. The given option(s) do not exist.
E: Variable name for fix nve/manifold/rattle does not exist
Self-explanatory.
E: Variable for fix nve/manifold/rattle is invalid style
fix nve/manifold/rattle only supports equal style variables.
*/
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