Gromacs  2024.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Public Attributes | Static Public Attributes
t_forcetable Struct Reference

#include <gromacs/tables/forcetable.h>


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 > > 
 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: