Geant4
10.03.p03
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#include <PDBlib.hh>
Public Member Functions | |
PDBlib () | |
First constructor. More... | |
~PDBlib () | |
Destructor. More... | |
Molecule * | Load (const std::string &filename, unsigned short int &isDNA, unsigned short int verbose) |
Load PDB file into memory. More... | |
Barycenter * | ComputeNucleotideBarycenters (Molecule *moleculeListTemp) |
Compute nucleotide barycenter from memory. More... | |
void | ComputeBoundingVolumeParams (Molecule *moleculeListTemp, double &dX, double &dY, double &dZ, double &tX, double &tY, double &tZ) |
Compute the corresponding bounding volume parameters. More... | |
void | ComputeNbNucleotidsPerStrand (Molecule *moleculeListTemp) |
Compute number of nucleotide per strand. More... | |
unsigned short int | ComputeMatchEdepDNA (Barycenter *, Molecule *, double x, double y, double z, int &numStrand, int &numNucleotid, int &codeResidue) |
Compute if energy is deposited in per atom. More... | |
PDBlib::PDBlib | ( | ) |
void PDBlib::ComputeBoundingVolumeParams | ( | Molecule * | moleculeListTemp, |
double & | dX, | ||
double & | dY, | ||
double & | dZ, | ||
double & | tX, | ||
double & | tY, | ||
double & | tZ | ||
) |
Compute the corresponding bounding volume parameters.
the corresponding bounding volume parameters
the corresponding bounding volume parameters to build a box from atoms coordinates
Definition at line 662 of file PDBlib.cc.
unsigned short int PDBlib::ComputeMatchEdepDNA | ( | Barycenter * | BarycenterList, |
Molecule * | moleculeListTemp, | ||
double | x, | ||
double | y, | ||
double | z, | ||
int & | numStrand, | ||
int & | numNucleotid, | ||
int & | codeResidue | ||
) |
Compute if energy is deposited in per atom.
Compute barycenters.
Compute barycenters and its coordinate for nucleotides
Definition at line 760 of file PDBlib.cc.
Compute number of nucleotide per strand.
Compute number of nucleotide per strand for DNA
Definition at line 726 of file PDBlib.cc.
Barycenter * PDBlib::ComputeNucleotideBarycenters | ( | Molecule * | moleculeListTemp | ) |
Compute nucleotide barycenter from memory.
Compute barycenters.
Compute barycenters and its coordinate for nucleotides
moleculeListTemp | * moleculeList |
molecs->push_back(*moleculeListTemp);
Definition at line 452 of file PDBlib.cc.
Molecule * PDBlib::Load | ( | const std::string & | filename, |
unsigned short int & | isDNA, | ||
unsigned short int | verbose = 0 |
||
) |
Load PDB file into memory.
Load a PDB file into memory.
molecule (polymer,?), read line, key words
filename | G4String for filename |
isDNA | |
verbose |
Definition at line 83 of file PDBlib.cc.