ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

more debugging on fix ave/grid

Browse Source
This commit is contained in:
Steve Plimpton
2022-08-26 16:46:58 -06:00
parent 12fbaa8591
commit 5c5441c8cc
2 changed files with 625 additions and 605 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1175
src/fix_ave_grid.cpp
View File

File diff suppressed because it is too large Load Diff

55
src/fix_ave_grid.h
View File

@ -52,10 +52,10 @@ class FixAveGrid : public Fix {
bigint nvalid, nvalid_last;
int modeatom,modegrid;
int normflag,aveflag,nwindow;
int running_count;
int window_count,window_oldest,window_newest;
int biasflag;
char *id_bias;
class Compute *tbias; // ptr to additional bias compute
@ -75,27 +75,16 @@ class FixAveGrid : public Fix {
int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in;
int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out;
int ngridout;
double shift;
double **vec2d_sample,***vec3d_sample;
double ***array2d_sample,****array3d_sample;
double **count2d_sample,***count3d_sample;
struct GridData {
double **vec2d,***vec3d;
double ***array2d,****array3d;
double **count2d,***count3d;
};
double **vec2d_epoch,***vec3d_epoch;
double ***array2d_epoch,****array3d_epoch;
double **count2d_epoch,***count3d_epoch;
double **vec2d_running,***vec3d_running;
double ***array2d_running,****array3d_running;
double **count2d_running,***count3d_running;
double ***vec2d_window,****vec3d_window;
double ****array2d_window,*****array3d_window;
double ***count2d_window,****count3d_window;
double **vec2d,***vec3d;
double ***array2d,****array3d;
double **count2d,***count3d;
GridData *grid_output;
GridData *grid_sample,*grid_nfreq,*grid_running;
GridData **grid_window;
int **bin;
int *skip;
@ -107,20 +96,18 @@ class FixAveGrid : public Fix {
void atom2grid();
void grid2grid();
void allocate_grid();
void deallocate_grid();
void zero_grid(double **, double **, double ***,
double ***, double ***, double ****);
void sum_sample_to_epoch();
void copy_epoch_to_sample();
void sum_sample_to_running();
void copy_sample_to_output();
void copy_running_to_output();
void copy_sample_to_window(int) {}
void subtract_window_from_running() {}
void normalize_atom(int, GridData *);
void normalize_grid(int, GridData *);
void normalize_count(int, GridData *);
void normalize_atom(int);
void normalize_grid(int, double **, double ***, double ***, double ****);
void allocate_grid(GridData *);
void deallocate_grid(GridData *);
double size_grid(GridData *);
void zero_grid(GridData *);
void copy_grid(GridData *, GridData *);
void add_grid(GridData *, GridData *);
void subtract_grid(GridData *, GridData *);
void output_grid(GridData *);
bigint nextvalid();
};