Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Functions | Variables
#include <memory>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
+ Include dependency graph for imd.h:
+ This graph shows which files directly or indirectly include this file:

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

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, const rvec x[], 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...