184 lines
4.7 KiB
C++
184 lines
4.7 KiB
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 DUMP_CLASS
|
|
|
|
DumpStyle(image,DumpImage)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_DUMP_IMAGE_H
|
|
#define LMP_DUMP_IMAGE_H
|
|
|
|
#include "dump_custom.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class DumpImage : public DumpCustom {
|
|
public:
|
|
DumpImage(class LAMMPS *, int, char**);
|
|
~DumpImage();
|
|
int pack_comm(int, int *, double *, int, int *);
|
|
void unpack_comm(int, int, double *);
|
|
|
|
private:
|
|
int filetype;
|
|
int acolor,adiam; // what determines color/diam of atoms
|
|
double adiamvalue; // atom diameter value
|
|
int atomflag,bondflag; // 0/1 for draw atoms,bonds
|
|
int bcolor,bdiam; // what determines color/diam of bonds
|
|
double bdiamvalue; // bond diameter value
|
|
char *thetastr,*phistr; // variables for view theta,phi
|
|
int thetavar,phivar; // index to theta,phi vars
|
|
int cflag; // static/dynamic box center
|
|
double cx,cy,cz; // fractional box center
|
|
char *cxstr,*cystr,*czstr; // variables for box center
|
|
int cxvar,cyvar,czvar; // index to box center vars
|
|
char *upxstr,*upystr,*upzstr; // view up vector variables
|
|
int upxvar,upyvar,upzvar; // index to up vector vars
|
|
char *zoomstr,*perspstr; // view zoom and perspective variables
|
|
int zoomvar,perspvar; // index to zoom,persp vars
|
|
int boxflag,axesflag; // 0/1 for draw box and axes
|
|
double boxdiam,axeslen,axesdiam; // params for drawing box and axes
|
|
|
|
int viewflag; // overall view is static or dynamic
|
|
|
|
double *diamtype,*diamelement,*bdiamtype; // per-type diameters
|
|
double **colortype,**colorelement,**bcolortype; // per-type colors
|
|
|
|
class Image *image; // class that renders each image
|
|
|
|
double **bufcopy; // buffer for communicating bond/atom info
|
|
int maxbufcopy;
|
|
|
|
void init_style();
|
|
int modify_param(int, char **);
|
|
void write();
|
|
|
|
void box_center();
|
|
void view_params();
|
|
void box_bounds();
|
|
|
|
void create_image();
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
E: Invalid dump image filename
|
|
|
|
The file produced by dump image cannot be binary and must
|
|
be for a single processor.
|
|
|
|
E: Cannot dump JPG file
|
|
|
|
LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile.
|
|
|
|
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: Dump image bond not allowed with no bond types
|
|
|
|
Self-explanatory.
|
|
|
|
E: Invalid dump image theta value
|
|
|
|
Theta must be between 0.0 and 180.0 inclusive.
|
|
|
|
E: Dump image persp option is not yet supported
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump image requires one snapshot per file
|
|
|
|
Use a "*" in the filename.
|
|
|
|
E: Dump image cannot perform sorting
|
|
|
|
Self-explanatory.
|
|
|
|
E: Variable name for dump image theta does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Variable for dump image theta is invalid style
|
|
|
|
Must be an equal-style variable.
|
|
|
|
E: Variable name for dump image phi does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Variable for dump image phi is invalid style
|
|
|
|
Must be an equal-style variable.
|
|
|
|
E: Variable name for dump image center does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Variable for dump image center is invalid style
|
|
|
|
Must be an equal-style variable.
|
|
|
|
E: Variable name for dump image zoom does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Variable for dump image zoom is invalid style
|
|
|
|
Must be an equal-style variable.
|
|
|
|
E: Variable name for dump image persp does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Variable for dump image persp is invalid style
|
|
|
|
Must be an equal-style variable.
|
|
|
|
E: Invalid dump image element name
|
|
|
|
The specified element name was not in the standard list of elements.
|
|
See the dump_modify doc page.
|
|
|
|
E: Invalid dump image zoom value
|
|
|
|
Zoom value must be > 0.0.
|
|
|
|
E: Invalid dump image persp value
|
|
|
|
Persp value must be >= 0.0.
|
|
|
|
E: Invalid color in dump_modify command
|
|
|
|
The specified color name was not in the list of recognized colors.
|
|
See the dump_modify doc page.
|
|
|
|
E: Dump modify bcolor not allowed with no bond types
|
|
|
|
Self-explanatory.
|
|
|
|
E: Dump modify bdiam not allowed with no bond types
|
|
|
|
Self-explanatory.
|
|
|
|
*/
|