LOOS  v2.3.2
loos::HBonds::SimpleAtom Class Reference

Public Member Functions

 SimpleAtom (const loos::pAtom &a)
 
 SimpleAtom (const loos::pAtom &a, const loos::SharedPeriodicBox &b, const bool c=true)
 
void attach (const loos::pAtom &a)
 
loos::pAtom attachedTo () const
 
loos::pAtom rawAtom () const
 
double distance2 (const SimpleAtom &s) const
 
double angle (const SimpleAtom &s) const
 
bool hydrogenBond (const SimpleAtom &other) const
 
loos::AtomicGroup findHydrogenBonds (const std::vector< SimpleAtom > &group, const bool findFirstOnly=true)
 
std::vector< uint > findHydrogenBondsVector (const std::vector< SimpleAtom > &group)
 
BondMatrix findHydrogenBondsMatrix (const std::vector< SimpleAtom > &group, loos::pTraj &traj, loos::AtomicGroup &model, const uint maxt) const
 
BondMatrix findHydrogenBondsMatrix (const std::vector< SimpleAtom > &group, loos::pTraj &traj, loos::AtomicGroup &model) const
 

Static Public Member Functions

static bool debuggingMode ()
 
static void debuggingMode (const bool b)
 
static double innerRadius ()
 
static void innerRadius (const double r)
 
static double outerRadius ()
 
static void outerRadius (const double r)
 
static double maxDeviation ()
 
static void maxDeviation (const double d)
 
static std::vector< SimpleAtomprocessSelection (const std::string &selection, const loos::AtomicGroup &system, const bool use_periodicity=false)
 

Friends

std::ostream & operator<< (std::ostream &os, const SimpleAtom &s)
 

Detailed Description

Definition at line 70 of file hcore.hpp.


The documentation for this class was generated from the following files: