MPQC 2.3.1
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IntCoorGen generates a set of simple internal coordinates for a molecule. More...
#include <coor.h>
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_ |
IntCoorGen generates a set of simple internal coordinates for a molecule.
Create an IntCoorGen given a Molecule and, optionally, extra bonds.
IntCoorGen keeps a reference to extra and deletes it when the destructor is called.
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 and
specify the atoms which are bound in extra bond
. The extra_bonds keyword should only be needed for weakly interacting fragments, otherwise all the needed bonds will be found.