imd.h File Reference

#include <memory>
#include "gromacs/math/vectypes.h"

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Description

This file declares the class that coordinates with VMD via the Interactive Molecular Dynamics protocol, along with supporting free functions.

Author

Martin Hoefling, Carsten Kutzner ckutz.nosp@m.ne@g.nosp@m.wdg.d.nosp@m.e

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...

Functions
std::unique_ptr< IMDModule >	gmx::createInteractiveMolecularDynamicsModule ()
	Creates a module for interactive molecular dynamics.
void	gmx::write_IMDgroup_to_file (bool bIMD, t_inputrec *ir, const t_state *state, const gmx_mtop_t &sys, int nfile, const t_filenm fnm[])
	Writes out the group of atoms selected for interactive manipulation. More...
std::unique_ptr< ImdSession >	gmx::makeImdSession (const t_inputrec *ir, const t_commrec *cr, gmx_wallcycle *wcycle, gmx_enerdata_t *enerd, const gmx_multisim_t *ms, const gmx_mtop_t &top_global, const MDLogger &mdlog, gmx::ArrayRef< const gmx::RVec > coords, int nfile, const t_filenm fnm[], const gmx_output_env_t *oenv, const ImdOptions &options, StartingBehavior startingBehavior)
	Makes and returns an initialized IMD session, which may be inactive. More...

Variables
static const char	gmx::IMDstr [] = "IMD:"
	Tag output from the IMD module with this string. More...