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lammps/src/USER-DIFFRACTION/fix_saed_vtk.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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(saed/vtk,FixSAEDVTK)
#else
#ifndef LMP_FIX_SAED_VTK_H
#define LMP_FIX_SAED_VTK_H
#include <stdio.h>
#include "fix.h"
namespace LAMMPS_NS {
class FixSAEDVTK : public Fix {
public:
FixSAEDVTK(class LAMMPS *, int, char **);
~FixSAEDVTK();
int setmask();
void init();
void setup(int);
void end_of_step();
double compute_vector(int);
void reset_timestep(bigint);
private:
int me,nvalues;
int nrepeat,nfreq,irepeat;
bigint nvalid;
int which;
char *ids;
FILE *fp;
int nrows;
int ave,nwindow,nsum,startstep;
int overwrite;
long filepos;
int norm,iwindow,window_limit;
double *vector;
double *vector_total;
double **vector_list;
void invoke_scalar(bigint);
void invoke_vector(bigint);
void options(int, char **);
bigint nextvalid();
class ComputeSAED *compute_saed;
double Zone[3]; // Zone axis to view SAED
double R_Ewald; // Radius of Ewald sphere (distance units)
double lambda; // Radiation wavelenght (distance units)
double dK[3]; // spacing of reciprocal points in each dimension
int Knmax[3]; // maximum integer value for K points in each dimension
int Knmin[3]; // minimum integer value for K points in each dimension
int KnSlice[6]; // min 0-2 max 2-5 hkl index using zone
double Kmax; // Maximum reciprocal distance to explore
double c[3]; // Parameters controlling resolution of reciprocal space explored
double dR_Ewald; // Thickness of Ewald sphere slice
double prd_inv[3]; // Inverse spacing of unit cell
char *filename; // user-specified file
int nOutput;
int Dim[3];
bool manual; // Turn on manual recpiprocal map
};
}
#endif
#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: Compute ID for fix ave/time does not exist
Self-explanatory.
E: Fix ID for fix ave/time does not exist
Self-explanatory.
E: Invalid fix ave/time off column
Self-explanatory.
E: Fix ave/time compute does not calculate a scalar
Self-explanatory.
E: Fix ave/time compute does not calculate a vector
Self-explanatory.
E: Fix ave/time compute vector is accessed out-of-range
The index for the vector is out of bounds.
E: Fix ave/time compute does not calculate an array
Self-explanatory.
E: Fix ave/time compute array is accessed out-of-range
An index for the array is out of bounds.
E: Fix ave/time fix does not calculate a scalar
Self-explanatory.
E: Fix ave/time fix does not calculate a vector
Self-explanatory.
E: Fix ave/time fix vector is accessed out-of-range
The index for the vector is out of bounds.
E: Fix for fix ave/time not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/time
is requesting a value on a non-allowed timestep.
E: Fix ave/time fix does not calculate an array
Self-explanatory.
E: Fix ave/time fix array is accessed out-of-range
An index for the array is out of bounds.
E: Variable name for fix ave/time does not exist
Self-explanatory.
E: Fix ave/time variable is not equal-style variable
Self-explanatory.
E: Fix ave/time cannot use variable with vector mode
Variables produce scalar values.
E: Fix ave/time columns are inconsistent lengths
Self-explanatory.
E: Fix ave/time cannot set output array intensive/extensive from these inputs
One of more of the vector inputs has individual elements which are
flagged as intensive or extensive. Such an input cannot be flagged as
all intensive/extensive when turned into an array by fix ave/time.
E: Cannot open fix ave/time file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Fix ave/time missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
*/
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