Gromacs  2021.3
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions
gmx::SettleData Class Reference

#include <gromacs/mdlib/settle.h>

Description

Data for executing SETTLE constraining.

Public Member Functions

 SettleData (const gmx_mtop_t &mtop)
 Constructor.
 
void setConstraints (const InteractionList &il_settle, int numHomeAtoms, const real *masses, const real *inverseMasses)
 Sets the constraints from the interaction list and the masses.
 
const SettleParameters & parametersMassWeighted () const
 Returns settle parameters for constraining coordinates and forces.
 
const SettleParameters & parametersAllMasses1 () const
 Returns settle parameters for constraining forces: all masses are set to 1.
 
int numSettles () const
 Returns the number of SETTLEs.
 
const int * ow1 () const
 Returns a pointer to the indices of oxygens for each SETTLE.
 
const int * hw2 () const
 Returns a pointer to the indices of the first hydrogen for each SETTLE.
 
const int * hw3 () const
 Returns a pointer to the indices of the second hydrogen for each SETTLE.
 
const realvirfac () const
 Returns a pointer to the virial contribution factor (either 1 or 0) for each SETTLE.
 
bool useSimd () const
 Returns whether we should use SIMD intrinsics code.
 

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