Gromacs
2026.0-dev-20241113-4b16639
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#include "gmxpre.h"
#include "dssp.h"
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <algorithm>
#include <bitset>
#include <filesystem>
#include <fstream>
#include <initializer_list>
#include <iostream>
#include <memory>
#include <set>
#include <string>
#include <utility>
#include <vector>
#include "gromacs/analysisdata/analysisdata.h"
#include "gromacs/analysisdata/modules/plot.h"
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/filenameoption.h"
#include "gromacs/options/ioptionscontainer.h"
#include "gromacs/options/optionfiletype.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/selection/nbsearch.h"
#include "gromacs/selection/selection.h"
#include "gromacs/selection/selectionoption.h"
#include "gromacs/topology/atoms.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/trajectoryanalysis/analysissettings.h"
#include "gromacs/trajectoryanalysis/topologyinformation.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/futil.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/pleasecite.h"
#include "gromacs/utility/real.h"
Implements gmx::analysismodules::Dssp.
Classes | |
struct | gmx::analysismodules::anonymous_namespace{dssp.cpp}::DsspStorageFrame |
Structure that contains storage information from different frames. More... | |
class | gmx::analysismodules::anonymous_namespace{dssp.cpp}::DsspStorage |
Class that stores frame information in storage and, upon request, can return it. More... | |
struct | gmx::analysismodules::anonymous_namespace{dssp.cpp}::ResInfo |
Structure of residues' information that can operate with atoms' indices. More... | |
class | gmx::analysismodules::anonymous_namespace{dssp.cpp}::SecondaryStructuresData |
Describes and manipulates secondary structure attributes of a residue. More... | |
class | gmx::analysismodules::anonymous_namespace{dssp.cpp}::SecondaryStructures |
Class that provides search of specific h-bond patterns within residues. More... | |
Variables | |
const gmx::EnumerationArray < BackboneAtomTypes, const char * > | gmx::analysismodules::anonymous_namespace{dssp.cpp}::c_backboneAtomTypeNames |
String values corresponding to backbone atom types. More... | |
const gmx::EnumerationArray < SecondaryStructureTypes, const char > | gmx::analysismodules::anonymous_namespace{dssp.cpp}::c_secondaryStructureTypeNames |
String values (symbols) corresponding to secondary structures' types. More... | |
const gmx::EnumerationArray < SecondaryStructureTypes, const char * > | gmx::analysismodules::anonymous_namespace{dssp.cpp}::c_secondaryStructureTypeNamesFull |
String values (full) corresponding to secondary structures' types. More... | |
const gmx::EnumerationArray < HydrogenMode, const char * > | gmx::analysismodules::anonymous_namespace{dssp.cpp}::c_HydrogenModeNames |
String values corresponding to hydrogen-assignment modes. More... | |
const gmx::EnumerationArray < PPStretches, const char * > | gmx::analysismodules::anonymous_namespace{dssp.cpp}::c_PPStretchesNames |
String values corresponding to neighbor-search modes. More... | |
const gmx::EnumerationArray < HBondDefinition, const char * > | gmx::analysismodules::anonymous_namespace{dssp.cpp}::c_HBondDefinition |
String values corresponding to hydrogen bond definition modes. More... | |