Python: module hbSurf

hbSurf

3D Interpolated Hydrogen-bonding energy surface used by the hbPot.HBPot energy term. HBSurf instances are usually created by the HBPot energy term. Constructor HBSurf(filename, rOn, rOff, verbose=False) where filename corresponds to a file in the HBSurf format (described below), and rOn and rOff specify the cutoff parameters - see below The CDSList<String> notes() const { return notes_; } CDSVector<float_type> phiVals() const { return phiVals_; } CDSVector<float_type> thetaVals() const { return thetaVals_; } CDSVector<float_type> rVals() const { return rVals_; } CDSVector<float_type> energyVals() const { return energyVals_; } CDSMap<String,float_type> elevels; float_type elevel(const String& threshold) const; The energy surface is smoothly switched off using the multiplicative switching function: <string>

SW(r, r_on, r_off) = 0 if $r$ > $r_off$ ((r² − r²_off)²(r²_off + 2r² − 3r²_on))/((r²_off − r²_on)³) ifr_off > r > r_on 1 if $r$ < $r_on$

SW(r,r_{on},r_{off}) = \left\{ \begin{array}{lll} 0 & if r > r_{off} \\ \frac{(r^{2}-r_{off}^{2})^2 (r_{off}^{2} + 2r^{2} - 3r_{on}^{2} )} {(r_{off}^{2} - r_{on}^{2})^3} & {if r_{off} > r > r_{on}} \\ 1 & {if r < r_{on}} \begin{array} \right. Accessors values of accessors are retrieved using the member function form quantity(), while they are set using the form setQuantity(value). scale - energy scale factor rOn - specifies the <string> r_on distance in the switching function above. rOff - specifies the <string> r_off distance in the switching function above. Methods energy(r, theta, phi) - return energy, given values or r, theta and phi derivs(r, theta, phi) - return a structure containing (dE/dr , dE/dtheta , dE/dphi) at the specified position on the surface. # This file was automatically generated by SWIG (http://www.swig.org). # Version 4.0.2 # # Do not make changes to this file unless you know what you are doing--modify # the SWIG interface file instead.

Classes

builtins.object

HBSurf

class HBSurf(builtins.object)

HBSurf(*args, **kwargs)

Methods defined here:

__init__(self, *args, **kwargs): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

derivs(self, *args, **kwargs) -> 'Vec3'

elevel(self, *args, **kwargs) -> 'float_type'

energy(self, *args, **kwargs) -> 'float_type'

energyVals(self, *args, **kwargs) -> 'CDSVector< float_type >'

notes(self, *args, **kwargs) -> 'CDSList< String >'

phiVals(self, *args, **kwargs) -> 'CDSVector< float_type >'

pyXplorHelp(self, *args, **kwargs) -> 'String'

rOff(self, *args, **kwargs) -> 'float_type const'

rOn(self, *args, **kwargs) -> 'float_type const'

rVals(self, *args, **kwargs) -> 'CDSVector< float_type >'

scale(self, *args, **kwargs) -> 'float_type const'

setROff(self, *args, **kwargs) -> 'void'

setROn(self, *args, **kwargs) -> 'void'

setScale(self, *args, **kwargs) -> 'void'

thetaVals(self, *args, **kwargs) -> 'CDSVector< float_type >'

Static methods defined here:

__swig_destroy__ = delete_HBSurf(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

__weakref__: list of weak references to the object (if defined)

elevels

thisown: The membership flag

Functions
		pyXplorHelp(*args) -> 'String'