#include <cstdio>
#include <array>
#include <string>
#include <vector>
#include "gromacs/gmxpreprocess/notset.h"
#include "gromacs/topology/ifunc.h"
|
const char * | btsNames [ebtsNR] |
| Names for interaction type entries.
|
|
const int | btsNiatoms [ebtsNR] |
| Numbers for atoms in the interactions.
|
|
Declare different types of hacks for later check.
Enumerator |
---|
Add |
Hack adds atom to structure/rtp.
|
Delete |
Hack deletes atom.
|
Replace |
Hack replaces atom.
|
void clearModificationBlock |
( |
MoleculePatchDatabase * |
globalPatches | ) |
|
Reset modification block.
- Parameters
-
[in,out] | globalPatches | Block to reset. |
- Todo:
- Remove once constructor/destructor takes care of all of this.
void copyModificationBlocks |
( |
const MoleculePatchDatabase & |
s, |
|
|
MoleculePatchDatabase * |
d |
|
) |
| |
Copy all information from datastructure.
- Parameters
-
[in] | s | Source information. |
[in,out] | d | Destination to copy to. |
void copyPreprocessResidues |
( |
const PreprocessResidue & |
s, |
|
|
PreprocessResidue * |
d, |
|
|
t_symtab * |
symtab |
|
) |
| |
Copy residue information.
- Parameters
-
[in] | s | Source information. |
[in] | d | Destination to copy to. |
[in,out] | symtab | Symbol table for names. |
- Todo:
- Remove once copy can be done directly.
void mergeAtomAndBondModifications |
( |
const MoleculePatchDatabase & |
s, |
|
|
MoleculePatchDatabase * |
d |
|
) |
| |
Add the individual modifications in s
to d
.
- Parameters
-
[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
.
- Parameters
-
[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
.
- Parameters
-
[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 '+'. |
- Returns
- if bonds were removed at the termini.