DCDFile(API)

DataManip/DCDFileはDCDファイルのためのAPI です。

DCDクラス

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();

related to PDB

 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);