settle.h File Reference

#include "gromacs/topology/idef.h"

Description

Declares interface to SETTLE code.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions
settledata *	gmx::settle_init (const gmx_mtop_t &mtop)
	Initializes and returns a structure with SETTLE parameters.
void	gmx::settle_free (settledata *settled)
	Cleans up.
void	gmx::settle_set_constraints (settledata *settled, const t_ilist *il_settle, const t_mdatoms &mdatoms)
	Set up the indices for the settle constraints.
void	gmx::csettle (settledata *settled,int nthread,int thread,const t_pbc *pbc,const real x[],real xprime[],real invdt,real *v,bool bCalcVirial,tensor vir_r_m_dr,bool *bErrorHasOccurred)
	Constrain coordinates using SETTLE. Can be called on any number of threads.
void	gmx::settle_proj (settledata *settled, ConstraintVariable econq, int nsettle, const t_iatom iatoms[], const t_pbc *pbc,const rvec x[], rvec *der, rvec *derp, int CalcVirAtomEnd, tensor vir_r_m_dder)
	Analytical algorithm to subtract the components of derivatives of coordinates working on settle type constraint.