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fix_saed_vtk.h
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rLAMMPS lammps
fix_saed_vtk.h
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/* ----------------------------------------------------------------------
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-explantory.
E: Fix ave/time compute does not calculate a scalar
Self-explantory.
E: Fix ave/time compute does not calculate a vector
Self-explantory.
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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