DCDFile(API)
From EosPedia
DataManip/DCDFile is API for DCD file.
Contents
DCD class
constant
struct
API
DCD(); ~DCD(); int tagRead(FILE* fp, int seek); void atomNumberCheck(int tag); void HeaderRead(char* in_filename); void HeaderWrite(FILE* fp); void HeaderWrite(FILE* fp, int branch);
DCD File Open/Close
void Open(char* filename,char* mode); void Close();
Check start/end/interval
void Authentication(int start,int end,int interval);
Coordinate Area for all files
void CoordinateNew(); void CoordinateDelete(); void CoordinateNew(int numOfFilesToBeLoaded); void CoordinateNew(int numOfFilesToBeLoaded, int numOfAtoms); void CenterPositionNew(); void CenterPositionDelete(); void DistNew(); void DistDelete(); void AveAtomPositionNew(); void AveAtomPositionDelete();
Read
void Read(int start,int end, int interval); void Read(int step); void Read(); void Read(int* step, int* Atom,int nStep, int nAtom);
Write
void Write(int* step, int* Atom,int nStep, int nAtom); void Write(int start, int end, int interval); void Write();
void CenterPositionGet(); void CenterPositionWrite();
Get the coordinates of selected atoms
void SelectedAtomGet(int* selectAtoms, int nAtom); void SelectedAtomGet(int selectAtom); void SelectedAtomsGet(int nAtoms);
void SelectedAtomWrite(int nAtoms); void SelectedAtomWrite(); void SelectedAtomsWrite(int nAtoms);
Get the change of distance from center
void CenterSelectedAtomDistanceGet(int selectAtom);
Write the distance
void DistanceWrite();
Get the change of distance from atom
void AtomChangeFromAtomGet(int selectAtom, int selectAtom2);
void AtomAtomDistanceGet(); void DistanceDistribution(); void DistanceDistributionWrite(); void DistanceDistributionWriteToMRC(char* filename);
void DistanceOfAtomFromAverageGet(); void DistanceOfAtomFromAverageWrite(); void AveragePositionOfAtomGet();
void CoordinateFromPDB(pdbFile* pdb); void Write(FILE* fp, pdbFile* pdb, int start, int end, int interval); void CoordinatesIntoPDB(pdbFile* pdb, int step); void Write(FILE* fp, pdbFile* pdb,int* Step, int* Atom, int nStep, int nAtom); void SelectedCoordinatesIntoPDB(FILE* fp, pdbFile* pdb, int* Step, int* Atom, int nStep, int nAtom); long pdbFileIsSelectedAtom(pdbFile* pdb, int Atom, int nStep);