Monomer represents a monomer in a pair with associated dynamic variables. The order of variables in the qp array is specified by the following indices: More...

#include <hawaii.h>

Collaboration diagram for Monomer:

[legend]

Public Attributes
int	index
	Index of monomer within the molecule system (1 or 2)
MonomerType	t
	Type identifier for the monomer.
double	II [3]
	Values of inertia tensor.
double	DJ
	Centrifugal distortion constant.
double *	qp
	Dynamic variables (Euler angles and conjugated momenta).
double *	dVdq
	Derivatives of potential energy with respect to coordinates pertaining to this monomer (the order of coordinates is the same as for `qp`).
bool	apply_requantization
	Flag indicating whether requantization should be applied.
size_t	req_switch_counter
	Counter for tracking requantization switching events during the single trajectory.
size_t	torque_cache_len
	Length of the torque cache array.
double	torque_limit
	Torque limiting values to decide when requantization should be switched on/off.
double *	torque_cache
	Cached torque values.
double	initial_j
StoredHistogram	nswitch_histogram
size_t	jini_histogram_bins
double	jini_histogram_max
char *	jini_histogram_filename
gsl_histogram *	jini_histogram
FILE *	fp_jini_histogram
size_t	jfin_histogram_bins
double	jfin_histogram_max
char *	jfin_histogram_filename
gsl_histogram *	jfin_histogram
FILE *	fp_jfin_histogram

Detailed Description

Monomer represents a monomer in a pair with associated dynamic variables. The order of variables in the qp array is specified by the following indices:

IPHI = 0
IPPHI = 1
ITHETA = 2
IPTHETA = 3
IPSI = 4
IPPSI = 5

The apply_requantization will be set to true in function computing the right-hand side values of Hamilton equations of motion (within rhs) to signal that the requantization of the monomer’s angular momentum is required at the current step of the trajectory propagation.

Notes:

17.01.2025: renamed I[3] to II[3] to avoid collision when including the header file complex.h

Member Data Documentation

◆ apply_requantization

bool Monomer::apply_requantization

Flag indicating whether requantization should be applied.

◆ DJ

double Monomer::DJ

Centrifugal distortion constant.

◆ dVdq

double* Monomer::dVdq

Derivatives of potential energy with respect to coordinates pertaining to this monomer (the order of coordinates is the same as for qp).

◆ fp_jfin_histogram

FILE* Monomer::fp_jfin_histogram

◆ fp_jini_histogram

FILE* Monomer::fp_jini_histogram

◆ II

double Monomer::II[3]

Values of inertia tensor.

◆ index

int Monomer::index

Index of monomer within the molecule system (1 or 2)

◆ initial_j

double Monomer::initial_j

◆ jfin_histogram

gsl_histogram* Monomer::jfin_histogram

◆ jfin_histogram_bins

size_t Monomer::jfin_histogram_bins

◆ jfin_histogram_filename

char* Monomer::jfin_histogram_filename

◆ jfin_histogram_max

double Monomer::jfin_histogram_max

◆ jini_histogram

gsl_histogram* Monomer::jini_histogram

◆ jini_histogram_bins

size_t Monomer::jini_histogram_bins

◆ jini_histogram_filename

char* Monomer::jini_histogram_filename

◆ jini_histogram_max

double Monomer::jini_histogram_max

◆ nswitch_histogram

StoredHistogram Monomer::nswitch_histogram

◆ qp

double* Monomer::qp

Dynamic variables (Euler angles and conjugated momenta).

◆ req_switch_counter

size_t Monomer::req_switch_counter

Counter for tracking requantization switching events during the single trajectory.

◆ t

MonomerType Monomer::t

Type identifier for the monomer.

◆ torque_cache

double* Monomer::torque_cache

Cached torque values.

◆ torque_cache_len

size_t Monomer::torque_cache_len

Length of the torque cache array.

◆ torque_limit

double Monomer::torque_limit

Torque limiting values to decide when requantization should be switched on/off.

The documentation for this struct was generated from the following file:

src/hawaii.h

Public Attributes