Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Functions
settle.h File Reference
#include "gromacs/topology/idef.h"
+ This graph shows which files directly or indirectly include this file:

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.