RigidCLL.h File Reference

Headers of the RigidCLL implementation. More...

#include <vector>
#include <list>
#include <string>

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Data Structures
class	AtomInfo
	Atom information. More...
class	AtomPair
	Pair of atoms identifiers. More...
struct	RigidInfo
	Rigid information. More...
class	CellInfo
	Cell information. More...
class	RigidCLL
	The main RigidCLL class. More...
Typedefs
typedef double	RigidTransform [4][4]
	Debug flag.
Functions
ostream &	operator<< (ostream &os, const AtomInfo &a)
	Prints the atom info.
ostream &	operator<< (ostream &os, const AtomPair &a)
	Prints the atom pair.

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Detailed Description

Headers used in the implementation of the RigidCLL algorihtm. This algorithm is the one described in

• V. Ruiz de Angulo, J. Cortés, J. M. Porta, Rigid-CLL: Avoiding Constant-distance Computations in Cell Linked-Lists Algorithms, Journal of Computational Chemistry, Vol. 33, No. 3, pp. 294-300, 2012

Definition in file RigidCLL.h.

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Typedef Documentation

typedef double RigidTransform[4][4]

If set to 1 some extra checks are performed. Set it to 0 to speed up the execution. Set to 2 to visualize more information during the execution. Homogeneous transform. 4x4 matrix that encodes an homogeneous transform.

Definition at line 37 of file RigidCLL.h.

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Function Documentation

ostream& operator<<	(	ostream &	os,
		const AtomInfo &	a
	)

Prints the information stored in the atom.

Definition at line 113 of file RigidCLL.cpp.

References AtomInfo::cp, AtomInfo::id, AtomInfo::op, and AtomInfo::rID.

ostream& operator<<	(	ostream &	os,
		const AtomPair &	a
	)

Prints the information stored in the atom pair.

Definition at line 151 of file RigidCLL.cpp.

References AtomPair::a1, AtomPair::a2, AtomPair::d2, AtomPair::r1, and AtomPair::r2.