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Gromacs
2016.6
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| Directory that contains installed data files | |
| Template code for writing analysis programs | |
| Template code for writing analysis programs | |
| Main source code directory | |
Source code for building the libgromacs library | |
| Parallelizable Handling of Output Data (analysisdata) | |
| Declares gmx::AnalysisDataAverageModule | |
| Declares gmx::AnalysisDataDisplacementModule | |
| Declares analysis data modules for calculating histograms | |
| Declares gmx::AnalysisDataLifetimeModule | |
| Declares gmx::AnalysisDataPlotModule for plotting data (into a file) | |
| Declares gmx::AbstractAnalysisData | |
| Declares gmx::AnalysisData and gmx::AnalysisDataHandle | |
| Declares gmx::AbstractAnalysisArrayData and gmx::AnalysisArrayData | |
| Declares classes for accessing data frame information | |
| Declares gmx::IAnalysisDataModule and related convenience classes | |
| Command Line Program Management (commandline) | |
| Declares gmx::CommandLineHelpWriter | |
| Declares functions for initializing the GROMACS library for command line use | |
| Declares gmx::ICommandLineModule and supporting classes | |
| Declares gmx::ICommandLineOptionsModule and supporting routines | |
| Declares gmx::CommandLineParser | |
| Declares gmx::CommandLineProgramContext | |
| Declares t_filenm for old-style command-line parsing of file name options | |
Declares t_pargs, parse_common_args() and related methods | |
| Provides function to open output files automatically (with some X11 programs) | |
| Fast Fourier Transforms | |
| This file contains declarations of high-level functions used by mdrun to compute energies and forces for listed interactions | |
| Declares functions for computing Ewald splitting coefficients | |
| Declares simple math functions | |
| Declares enumerated types used throughout the code | |
| Extensible Handling of Options (options) | |
| Defines gmx::AbstractOption, gmx::OptionTemplate and gmx::OptionInfo | |
| Declares option objects for basic option types | |
| Declares gmx::FileNameOption and gmx::FileNameOptionInfo | |
| Declares gmx::FileNameOptionManager | |
| Declares gmx::IOptionsBehavior | |
| Declares gmx::IOptionsContainer | |
| Defines an enumeration type for specifying file types for options | |
| Defines flags used in option implementation | |
| Declares gmx::Options | |
| Declares gmx::TimeUnitManager | |
| The exponential distribution | |
| The gamma distribution | |
| The normal distribution | |
| Random seed and domain utilities | |
| Tabulated normal distribution | |
| Implementation of the 2x64 ThreeFry random engine | |
| The uniform integer distribution | |
| The uniform real distribution | |
| Parsing and Evaluation of Analysis Selections (selection) | |
| API for handling index files and index groups | |
| API for neighborhood searching for analysis | |
| API for handling positions | |
| Declares gmx::Selection and supporting classes | |
| Declares gmx::SelectionCollection | |
| Declares common types used in selections | |
| Declares gmx::SelectionOption and gmx::SelectionOptionInfo | |
| Declares gmx::SelectionOptionBehavior | |
| Declares gmx::SelectionOptionManager | |
| Framework for Trajectory Analysis (trajectoryanalysis) | |
| Declares gmx::TrajectoryAnalysisModule and gmx::TrajectoryAnalysisModuleData | |
| Declares gmx::TrajectoryAnalysisSettings and gmx::TopologyInformation | |
| Declares gmx::TrajectoryAnalysisCommandLineRunner | |
| Low-Level Utilities (utility) | |
| Declares gmx::ArrayRef and gmx::ConstArrayRef | |
| Provides asize() macro for calculating the static size of an array | |
| Basic types and macros used throughout GROMACS | |
| Declares functions to get basic version information | |
| Declares common utility classes and macros | |
| Generic C string handling functions | |
| Declares GMX_CURRENT_FUNCTION for getting the current function name | |
| Declares gmx::DataFileFinder and related classes | |
| Declares error codes and related functions for fatal error handling | |
| Declares common exception classes and macros for fatal error handling | |
| Declares fatal error handling and debugging routines for C code | |
| Declares gmx::FlagsTemplate | |
| Low-level wrappers for OS-specific file handling with some GROMACS customizations | |
| Defines assert macros customized for Gromacs | |
| Declares functions for initializing the GROMACS library | |
| Declares gmx::IProgramContext and related methods | |
Declares real and related constants | |
| C memory allocation routines for GROMACS | |
| Declares common string utility and formatting routines | |
| Public API convenience header for analysis data handling | |
| Public API convenience header for managing command line programs | |
| Public API convenience header for handling of options | |
| Public API convenience header for random engines and distributions | |
| Public API convenience header for selection handling | |
| Public API convenience header for trajectory analysis framework | |
| Public API convenience header for low-level utilities |
1.8.5