FixCterPDB.c

BOOL FixCterPDB(PDB *pdb, int style)

Input/Output

PDB *pdb PDB linked list to modify

Inputs

int style CTER_STYLE_STD, CTER_STYLE_GROMOS or CTER_STYLE_CHARMM

Returns

BOOL Memory allocation OK?

Description

Renames C-ter atoms in required style and calls CalcCterCoords() as required to calculate coordinates ans splices them in. The input PDB linked list may have standard, CHARMM or GROMOS style.

Created: 24.08.94 Last Modified: 13.11.96

static void StandardiseCTers(PDB *pdb)

Input/Output

PDB *pdb PDB linked list to standardise

Description

Runs through a PDB linked list and corrects the C-terminal residues to the standard PDB style. Removes CTER residue names, but does not generate and missing Oxygens.

Created: 24.08.94 Last Modified: 24.08.94

static BOOL SetCterStyle(PDB *start, PDB *end, int style)

Input/Output

PDB *start Start of PDB linked list for c-ter residue

Inputs

PDB *end End of PDB linked list for c-ter residue
int style CTER_STYLE_STD, CTER_STYLE_GROMOS or CTER_STYLE_CHARMM

Returns

BOOL Success?

Description

For a c-terminal or CTER residue, sets the required style for the two oxygens.

Created: 24.08.94 Last Modified: 24.08.94