Collective Variables Module - Developer Documentation
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colvarproxy.h File Reference

Colvars proxy classes. More...

#include "colvarmodule.h"
#include "colvartypes.h"
#include "colvarproxy_io.h"
#include "colvarproxy_system.h"
#include "colvarproxy_tcl.h"
#include "colvarproxy_volmaps.h"
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class  colvarproxy_atoms
 Container of atomic data for processing by Colvars. More...
class  colvarproxy_atom_groups
 Container of atom group data (allow collection of aggregated atomic data) More...
class  colvarproxy_smp
 Methods for SMP parallelization. More...
class  colvarproxy_replicas
 Methods for multiple-replica communication. More...
class  colvarproxy_script
 Methods for scripting language interface (Tcl or Python) More...
class  colvarproxy

Detailed Description

Colvars proxy classes.

This file declares the class for the object responsible for interfacing Colvars with other codes (MD engines, VMD, Python). The colvarproxy class is a derivative of multiple classes, each devoted to a specific task (e.g. colvarproxy_atoms to access data for individual atoms).

To interface to a new MD engine, the simplest solution is to derive a new class from colvarproxy. Currently implemented are: colvarproxy_lammps,, colvarproxy_namd,, colvarproxy_vmd.