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settle.h File Reference
#include "gromacs/topology/idef.h"
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Declares interface to SETTLE code.

Berk Hess
Mark Abraham


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.