Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F68521513
fix_drude_transform.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Jun 27, 19:13
Size
1 KB
Mime Type
text/x-c++
Expires
Sat, Jun 29, 19:13 (2 d)
Engine
blob
Format
Raw Data
Handle
18531823
Attached To
rLAMMPS lammps
fix_drude_transform.h
View Options
/* -*- 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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(drude/transform/direct,FixDrudeTransform<false>)
FixStyle(drude/transform/inverse,FixDrudeTransform<true>)
#else
#ifndef LMP_FIX_DRUDE_TRANSFORM_H
#define LMP_FIX_DRUDE_TRANSFORM_H
#include "fix.h"
#include "fix_drude.h"
namespace LAMMPS_NS {
template <bool inverse>
class FixDrudeTransform : public Fix {
public:
FixDrudeTransform<inverse>(class LAMMPS *, int, char **);
~FixDrudeTransform<inverse>();
int setmask();
void init();
void setup(int vflag);
void reduced_to_real();
void real_to_reduced();
void initial_integrate(int vflag);
void final_integrate();
int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc);
void unpack_forward_comm(int n, int first, double *buf);
protected:
double * mcoeff;
FixDrude * fix_drude;
};
}
#endif
#endif
Event Timeline
Log In to Comment