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t_forcetable Struct Reference

#include <gromacs/tables/forcetable.h>

Description

Structure describing the data in a single table.

Public Member Functions

 t_forcetable (TableInteraction interaction, TableFormat format)
 

Public Attributes

TableInteraction interaction_
 Types of interactions stored in this table.
 
TableFormat format_
 Interpolation type and data format.
 
real interactionRange
 range of the table
 
int numTablePoints
 n+1 is the number of table points
 
real scale
 distance (nm) between two table points
 
std::vector< real,
gmx::AlignedAllocator< real > > 
data
 The actual table data.
 
int numInteractions
 Number of interactions in table, 1 for coul-only, 3 for coul+rep+disp.
 
int stride
 Distance to next table point (number of fp variables per table point in total)
 

Static Public Attributes

static constexpr int formatsize = 4
 Number of fp variables for each table point (1 for F, 2 for VF, 4 for YFGH, etc.), only YFGH is implemented.
 

The documentation for this struct was generated from the following files: