Gromacs
2024.4
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#include <cstdio>
#include <array>
#include <string>
#include <vector>
#include "gromacs/gmxpreprocess/notset.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/enumerationhelpers.h"
Methods to modify atoms during preprocessing.
Classes | |
class | gmx::ArrayRef< typename > |
STL-like interface to a C array of T (or part of a std container of T). More... | |
struct | BondedInteraction |
Information about single bonded interaction. More... | |
struct | BondedInteractionList |
Accumulation of different bonded types for preprocessing. More... | |
struct | PreprocessResidue |
Information about preprocessing residues. More... | |
struct | MoleculePatch |
Block to modify individual residues. More... | |
struct | MoleculePatchDatabase |
A set of modifications to apply to atoms. More... | |
Enumerations | |
enum | BondedTypes : int { Bonds, Angles, ProperDihedrals, ImproperDihedrals, Exclusions, Cmap, Count } |
Used for reading .rtp/.tdb BondedTypes::Bonds must be the first, new types can be added to the end these MUST correspond to the arrays in hackblock.cpp. | |
enum | MoleculePatchType { MoleculePatchType::Add, MoleculePatchType::Delete, MoleculePatchType::Replace } |
Declare different types of hacks for later check. More... | |
Functions | |
const char * | enumValueToString (BondedTypes enumValue) |
Names for interaction type entries. | |
int | enumValueToNumIAtoms (BondedTypes enumValue) |
Numbers for atoms in the interactions. | |
void | clearModificationBlock (MoleculePatchDatabase *globalPatches) |
Reset modification block. More... | |
void | copyPreprocessResidues (const PreprocessResidue &s, PreprocessResidue *d, t_symtab *symtab) |
Copy residue information. More... | |
bool | mergeBondedInteractionList (gmx::ArrayRef< const BondedInteractionList > s, gmx::ArrayRef< BondedInteractionList > d, bool bMin, bool bPlus) |
Add bond information in s to d . More... | |
void | copyModificationBlocks (const MoleculePatchDatabase &s, MoleculePatchDatabase *d) |
Copy all information from datastructure. More... | |
void | mergeAtomModifications (const MoleculePatchDatabase &s, MoleculePatchDatabase *d) |
Add the individual modifications in s to d . More... | |
void | mergeAtomAndBondModifications (const MoleculePatchDatabase &s, MoleculePatchDatabase *d) |
Add the individual modifications in s to d . More... | |
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strong |
void clearModificationBlock | ( | MoleculePatchDatabase * | globalPatches | ) |
Reset modification block.
[in,out] | globalPatches | Block to reset. |
void copyModificationBlocks | ( | const MoleculePatchDatabase & | s, |
MoleculePatchDatabase * | d | ||
) |
Copy all information from datastructure.
[in] | s | Source information. |
[in,out] | d | Destination to copy to. |
void copyPreprocessResidues | ( | const PreprocessResidue & | s, |
PreprocessResidue * | d, | ||
t_symtab * | symtab | ||
) |
Copy residue information.
[in] | s | Source information. |
[in] | d | Destination to copy to. |
[in,out] | symtab | Symbol table for names. |
void mergeAtomAndBondModifications | ( | const MoleculePatchDatabase & | s, |
MoleculePatchDatabase * | d | ||
) |
Add the individual modifications in s
to d
.
[in] | s | Source information. |
[in,out] | d | Destination to copy to. |
void mergeAtomModifications | ( | const MoleculePatchDatabase & | s, |
MoleculePatchDatabase * | d | ||
) |
Add the individual modifications in s
to d
.
[in] | s | Source information. |
[in,out] | d | Destination to copy to. |
bool mergeBondedInteractionList | ( | gmx::ArrayRef< const BondedInteractionList > | s, |
gmx::ArrayRef< BondedInteractionList > | d, | ||
bool | bMin, | ||
bool | bPlus | ||
) |
Add bond information in s
to d
.
[in] | s | Source information to copy. |
[in,out] | d | Destination to copy to. |
[in] | bMin | don't copy bondeds with atoms starting with '-'. |
[in] | bPlus | don't copy bondeds with atoms starting with '+'. |