Gromacs  2018.8
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Macros | Enumerations
awh-params.h File Reference
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/basedefinitions.h"
+ Include dependency graph for awh-params.h:


Declares AWH parameter data types.

Besides internal use by the AWH module, the AWH parameters are needed for reading the user input (mdp) file and for reading and writing the parameters to the mdrun input (tpr) file.

Viveca Lindahl


#define EAWHTARGET(e)   enum_name(e, gmx::eawhtargetNR, gmx::eawhtarget_names)
 Macro for target distribution string.
#define EAWHGROWTH(e)   enum_name(e, gmx::eawhgrowthNR, gmx::eawhgrowth_names)
 Macro for weight histogram growth string.
#define EAWHPOTENTIAL(e)   enum_name(e, gmx::eawhpotentialNR, gmx::eawhpotential_names)
 Macro for AWH potential type string.
#define EAWHCOORDPROVIDER(e)   enum_name(e, gmx::eawhcoordproviderNR, gmx::eawhcoordprovider_names)
 Macro for AWH bias reaction coordinate provider.


enum  {
  eawhtargetCONSTANT, eawhtargetCUTOFF, eawhtargetBOLTZMANN, eawhtargetLOCALBOLTZMANN,
 Target distribution enum.
enum  { eawhgrowthEXP_LINEAR, eawhgrowthLINEAR, eawhgrowthNR }
 Weight histogram growth enum.
enum  { eawhpotentialCONVOLVED, eawhpotentialUMBRELLA, eawhpotentialNR }
 AWH potential type enum.
enum  { eawhcoordproviderPULL, eawhcoordproviderNR }
 AWH bias reaction coordinate provider.