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gmx_awh.cpp File Reference
#include "gmxpre.h"
#include <cstdlib>
#include <cstring>
#include <algorithm>
#include <array>
#include <memory>
#include <string>
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/enxio.h"
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/fileio/oenv.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxana/gmx_ana.h"
#include "gromacs/math/units.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/futil.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
+ Include dependency graph for gmx_awh.cpp:

Description

Tool for extracting AWH (Accelerated Weight Histogram) data from energy files.

Author
Viveca Lindahl
Berk Hess

Classes

class  OutputFile
 All meta-data that is shared for one output file type for one bias. More...
 
struct  BiasOutputSetup
 All meta-data that is shared for all output files for one bias. More...
 
class  AwhReader
 All options and meta-data needed for the AWH output. More...
 

Enumerations

enum  anonymous_namespace{gmx_awh.cpp}::AwhGraphSelection { anonymous_namespace{gmx_awh.cpp}::AwhGraphSelection::Pmf, anonymous_namespace{gmx_awh.cpp}::AwhGraphSelection::All }
 Enum for choosing AWH graph output. More...
 
enum  anonymous_namespace{gmx_awh.cpp}::EnergyUnit { anonymous_namespace{gmx_awh.cpp}::EnergyUnit::KJPerMol, anonymous_namespace{gmx_awh.cpp}::EnergyUnit::KT }
 Energy unit options. More...
 
enum  anonymous_namespace{gmx_awh.cpp}::OutputFileType { anonymous_namespace{gmx_awh.cpp}::OutputFileType::Awh, anonymous_namespace{gmx_awh.cpp}::OutputFileType::Friction }
 Enum for selecting output file type. More...
 

Functions

std::vector< std::string > anonymous_namespace{gmx_awh.cpp}::makeLegend (const AwhBiasParams *awhBiasParams, OutputFileType outputFileType, size_t numLegend)
 Constructs a legend for a standard awh output file.
 
int gmx_awh (int argc, char *argv[])
 The main function for the AWH tool.
 

Variables

constexpr int anonymous_namespace{gmx_awh.cpp}::maxAwhGraphs = 6
 The maximum number of observables per subblock, not including the full friction tensor. More...