man sc_IntCoorGen (Fonctions bibliothèques) - IntCoorGen generates a set of simple internal coordinates for a molecule.

NAME

sc::IntCoorGen - IntCoorGen generates a set of simple internal coordinates for a molecule.

SYNOPSIS



#include <coor.h>

Inherits sc::SavableState.

Public Member Functions

IntCoorGen (const Ref< Molecule > &, int nextra=0, int *extra=0)

Create an IntCoorGen given a Molecule and, optionally, extra bonds. IntCoorGen (const Ref< KeyVal > &)

The KeyVal constructor. IntCoorGen (StateIn &)

void save_data_state (StateOut &)

Standard member. virtual void generate (const Ref< SetIntCoor > &)

This generates a set of internal coordinates. virtual void print (std::ostream &out=ExEnv::out0()) const

Print out information about this.

Protected Member Functions

void init_constants ()

double cos_ijk (Molecule &m, int i, int j, int k)

int hterminal (Molecule &m, BitArrayLTri &bonds, int i)

int nearest_contact (int i, Molecule &m)

void add_bonds (const Ref< SetIntCoor > &list, BitArrayLTri &bonds, Molecule &m)

void add_bends (const Ref< SetIntCoor > &list, BitArrayLTri &bonds, Molecule &m)

void add_tors (const Ref< SetIntCoor > &list, BitArrayLTri &bonds, Molecule &m)

void add_out (const Ref< SetIntCoor > &list, BitArrayLTri &bonds, Molecule &m)

Protected Attributes

Ref< Molecule > molecule_

int linear_bends_

int linear_lbends_

int linear_tors_

int linear_stors_

int nextra_bonds_

int * extra_bonds_

double linear_bend_thres_

double linear_tors_thres_

double radius_scale_factor_

Detailed Description

IntCoorGen generates a set of simple internal coordinates for a molecule.

Constructor & Destructor Documentation

sc::IntCoorGen::IntCoorGen (const Ref< Molecule > &, int nextra = 0, int * extra = 0)

Create an IntCoorGen given a Molecule and, optionally, extra bonds.

IntCoorGen keeps a reference to extra and deletes it when the destructor is called.

sc::IntCoorGen::IntCoorGen (const Ref< KeyVal > &)

The KeyVal constructor.

molecule
A Molecule object. There is no default.

radius_scale_factor
If the distance between two atoms is less than the radius scale factor times the sum of the atoms' atomic radii, then a bond is placed between the two atoms for the purpose of finding internal coordinates. The default is 1.1.

linear_bend_threshold
A bend angle in degress greater than 180 minus this keyword's floating point value is considered a linear bend. The default is 1.0.

linear_tors_threshold
The angles formed by atoms a-b-c and b-c-d are checked for near linearity. If an angle in degrees is greater than 180 minus this keyword's floating point value, then the torsion is classified as a linear torsion. The default is 1.0.

linear_bend
Generate BendSimpleCo objects to describe linear bends. The default is false.

linear_lbend
Generate pairs of LinIPSimpleCo and LinIPSimpleCo objects to describe linear bends. The default is true.

linear_tors
Generate TorsSimpleCo objects to described linear torsions. The default is false.

linear_stors
Generate ScaledTorsSimpleCo objects to described linear torsions. The default is true.

extra_bonds
This is a vector of atom numbers, where elements $2 (i-1) + 1$ and $2 i$ specify the atoms which are bound in extra bond $i$ . The extra_bonds keyword should only be needed for weakly interacting fragments, otherwise all the needed bonds will be found.

Author

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