Gromacs  2021.3
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Public Attributes
gmx_enerdata_t Struct Reference

#include <gromacs/mdtypes/enerdata.h>

+ Collaboration diagram for gmx_enerdata_t:

Description

Struct for accumulating all potential energy terms and some kinetic energy terms.

Public Member Functions

 gmx_enerdata_t (int numEnergyGroups, int numFepLambdas)
 Constructor with specific number of energy groups and lambdas. More...
 

Public Attributes

real term [F_NRE] = { 0 }
 The energies for all different interaction types.
 
struct gmx_grppairener_t grpp
 Energy group pair non-bonded energies.
 
double dvdl_lin [efptNR] = { 0 }
 Contributions to dV/dlambda with linear dependence on lambda.
 
double dvdl_nonlin [efptNR] = { 0 }
 Contributions to dV/dlambda with non-linear dependence on lambda.
 
ForeignLambdaTerms foreignLambdaTerms
 Foreign lambda energies and dH/dl.
 
real foreign_term [F_NRE] = { 0 }
 Alternate, temporary array for storing foreign lambda energies.
 
struct gmx_grppairener_t foreign_grpp
 Alternate, temporary array for storing foreign lambda group pair energies.
 

Constructor & Destructor Documentation

gmx_enerdata_t::gmx_enerdata_t ( int  numEnergyGroups,
int  numFepLambdas 
)

Constructor with specific number of energy groups and lambdas.

Parameters
[in]numEnergyGroupsNumber of energy groups used.
[in]numFepLambdasNumber of free energy lambdas, zero if none.

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