awh.h File Reference

#include <cstdio>
#include <memory>
#include <string>
#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"

Include dependency graph for awh.h:

Description

Declares the Awh class.

Author

Viveca Lindahl

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
class	gmx::Awh
	Coupling of the accelerated weight histogram method (AWH) with the system. More...

Functions
std::unique_ptr< Awh >	gmx::prepareAwhModule (FILE *fplog, const t_inputrec &inputRecord, t_state *stateGlobal, const t_commrec *commRecord, const gmx_multisim_t *multiSimRecord, bool startingFromCheckpoint, bool usingShellParticles, const std::string &biasInitFilename, pull_t *pull_work)
	Makes an Awh and prepares to use it if the user input requests that. More...