153 lines
3.9 KiB
C++
153 lines
3.9 KiB
C++
/* -*- 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(ave/correlate/long,FixAveCorrelateLong)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_FIX_AVE_CORRELATE_LONG_H
|
|
#define LMP_FIX_AVE_CORRELATE_LONG_H
|
|
|
|
#include <stdio.h>
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixAveCorrelateLong : public Fix {
|
|
public:
|
|
FixAveCorrelateLong(class LAMMPS *, int, char **);
|
|
~FixAveCorrelateLong();
|
|
int setmask();
|
|
void init();
|
|
void setup(int);
|
|
void end_of_step();
|
|
|
|
void write_restart(FILE *);
|
|
void restart(char *);
|
|
double memory_usage();
|
|
|
|
double *t; // Time steps for result arrays
|
|
double **f; // Result arrays
|
|
unsigned int npcorr;
|
|
|
|
private:
|
|
// NOT OPTIMAL: shift2 and accumulator2 only needed in cross-correlations
|
|
double ***shift, *** shift2;
|
|
double ***correlation;
|
|
double **accumulator, **accumulator2;
|
|
unsigned long int **ncorrelation;
|
|
unsigned int *naccumulator;
|
|
unsigned int *insertindex;
|
|
|
|
unsigned int numcorrelators; // Recommended 20
|
|
unsigned int p; // Points per correlator (recommended 16)
|
|
unsigned int m; // Num points for average (recommended 2; p mod m = 0)
|
|
unsigned int dmin; // Min distance between ponts for correlators k>0; dmin=p/m
|
|
|
|
unsigned int length; // Length of result arrays
|
|
unsigned int kmax; // Maximum correlator attained during simulation
|
|
|
|
int me,nvalues;
|
|
int nfreq;
|
|
bigint nvalid,nvalid_last;
|
|
int *which,*argindex,*value2index;
|
|
char **ids;
|
|
FILE *fp;
|
|
|
|
int type,startstep,overwrite;
|
|
long filepos;
|
|
|
|
int npair; // number of correlation pairs to calculate
|
|
double *values;
|
|
|
|
void accumulate();
|
|
void evaluate();
|
|
bigint nextvalid();
|
|
|
|
void add(const int i, const double w, const unsigned int k = 0);
|
|
void add(const int i, const double wA, const double wB, const unsigned int k = 0);
|
|
|
|
};
|
|
|
|
}
|
|
|
|
#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: Cannot open fix ave/correlate/long file %s
|
|
|
|
The specified file cannot be opened. Check that the path and name are
|
|
correct.
|
|
|
|
E: Compute ID for fix ave/correlate/long does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix ave/correlate/long compute does not calculate a scalar
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix ave/correlate/long compute does not calculate a vector
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix ave/correlate/long compute vector is accessed out-of-range
|
|
|
|
The index for the vector is out of bounds.
|
|
|
|
E: Fix ID for fix ave/correlate/long does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix ave/correlate/long fix does not calculate a scalar
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix ave/correlate/long fix does not calculate a vector
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix ave/correlate/long fix vector is accessed out-of-range
|
|
|
|
The index for the vector is out of bounds.
|
|
|
|
E: Fix for fix ave/correlate/long not computed at compatible time
|
|
|
|
Fixes generate their values on specific timesteps. Fix ave/correlate/long
|
|
is requesting a value on a non-allowed timestep.
|
|
|
|
E: Variable name for fix ave/correlate/long does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix ave/correlate/long variable is not equal-style variable
|
|
|
|
Self-explanatory.
|
|
|
|
E: Invalid timestep reset for fix ave/correlate/long
|
|
|
|
Resetting the timestep has invalidated the sequence of timesteps this
|
|
fix needs to process.
|
|
|
|
*/
|