pyRKIntegrator 2.2.0

Adaptive generic Runge-Kutta and Runge-Kutta-Nystrom integrators developed in C++, with a Python interface

Runge-Kutta and Runge-Kutta-Nystrom integrators

This project contains a series of adaptive generic Runge-Kutta and Runge-Kutta-Nystrom integrators developed in C++, with a Python interface.

The code has been optimized under AVX/AVX2 vectorization directives using the Intel(r) C++ compiler (icpc). Although this is the default compilation mode, it is not strictly required as the makefile will automatically default to GNU if the Intel compilers are not found.

The default optimization mode is fast although it can be changed using the variable OPTL, e.g.,

make OPTL=2

Deployment

A Makefile is provided within the tool to automate the installation for easiness of use for the user. To install the tool simply create a virtual environment as stated below or use the system Python. Once this is done simply type:

make

This will install all the requirements and install the package to your active python. To uninstall simply use

make uninstall

The previous operations can be done one step at a time using

make requirements

to install all the requirements;

make python

to compile and;

make install

to install the tool.

Virtual environment

The package can be installed in a Python virtual environement to avoid messing with the system Python installation. Next, we will use Conda for this purpose. Assuming that Conda is already installed, we can create a virtual environment with a specific python version and name (my_env) using

conda create -n my_env python=3.8

The environment is placed in ~/.conda/envs/my_env. Next we activate it be able to install packages using conda itself or another Python package manager in the environment directory:

conda activate my_env

Then just follow the instructions as stated above.

Runge-Kutta methods

The Runge-Kutta methods are a family of numerical integrators for ODEs. They require a function so that

dydx = f(x,y)

The C++ API requires defining a the function to integrate as

void odefun(double x, double y[], int n, double dydx[])

where y and dydx have n components already allocated. The Runge-Kutta integrator is called as follows

RK_PARAM rkp = rkdefaults(xspan);             // Standard Runge-Kutta parameters
RK_OUT   rko = odeRK(testfun,xspan,y0,n,rkp); // Runge-Kutta integrator

where rkp contains the ODE integration parameters (see RK.h) and rko is the output structure containing:

• A return value, rko.retval, that is > 0 in case of success or < 0 in case of failue. A value of 0 indicates that the odeRK routine has not been run.
• The number of integration steps rko.n.
• An error value rko.err.
• The solution, rko.x and rko.y. The available Runge-Kutta schemes are:
• Euler-Heun 1(2) (eulerheun12)
• Bogacki-Shampine 2(3) (bogackishampine23)
• Fehlberg 4(5) (fehlberg45)
• Cash-Karp 4(5) (cashkarp45)
• Dormand-Prince 4-5 (dormandprince45)
• Calvo 5(6) (calvo56)
• Dormand-Prince 7(8) (dormandprince78)
• Curtis 8(10) (curtis810)
• Hiroshi 9(12) (hiroshi912)

Runge-Kutta-Nystrom methods

The Runge-Kutta-Nystrom methods are a family of numerical integrators for smooth second order ODEs. They require a function so that

dy2dx2 = f(x,y)

The C++ API requires defining a the function to integrate as

void odefun(double x, double y[], int n, double dy2dx2[])

where rkp contains the ODE integration parameters (see RK.h) and rko is the output structure containing:

• A return value, rko.retval, that is > 0 in case of success or < 0 in case of failue. A value of 0 indicates that the odeRK routine has not been run.
• The number of integration steps rko.n.
• An error value rko.err.
• The solution, rko.x, rko.y and rko.dy. The available Runge-Kutta-Nystrom schemes are:
• Runge-Kutta-Nystrom 3(4) (rkn34)
• Runge-Kutta-Nystrom 4(6) (rkn46)
• Runge-Kutta-Nystrom 6(8) (rkn68)
• Runge-Kutta-Nystrom 10(12) (rkn1012)

C and C++ implementations

There is a C and a C++ implementation of the algorithms. The language can be chosen in the Makefile by setting the USE_CPP variable. The compilation of the examples and the python tools will follow.

make USE_CPP=ON/OFF

The Python interface

The Python interface allows using the Runge-Kutta and Runge-Kutta-Nystrom integrators using Python's cython. The wrapper can be compiled using

make python

Note that this will create a .so that must be in the same directory of RungeKutta.py. Otherwise, the Python interface is accessed without the speedup of compiled code.

In Python, the Runge-Kutta module should be first using

import pyRKIntegrator as rk

The function to integrate must be defined as

def odefun(x,y,n,dydx):  # For Runge-Kutta
def odefun(x,y,n,dy2dx): # For Runge-Kutta-Nystrom

where y and dydx or dy2dx are vectors that have already been allocated (of size n). Access to the parameters structure is provided by the odeset class:

params = rk.odeset()  # For Runge-Kutta and Runge-Kutta-Nystrom

This will initiate using default parameters, which can be changed by using key arguments or by modifying the class fields. The access to the integratos is:

x,y,err    = rk.odeRK(odefun,xspan,y0,odeset)      # For Runge-Kutta
x,y,dy,err = rk.odeRKN(odefun,xspan,y0,dy0,odeset) # For Runge-Kutta-Nystrom

Examples 1 to 4 include examples of advanced features to use with the integrator.

Event and output functions

Event detection and output functions are a characteristic of this set of integrators. They can be set using the RK_PARAM structure in C++

RK_PARAM rkp;
rkp.eventfcn = eventfun;
rkp.outputfcn = outputfun;

or the odeset class in Python

odeset = rk.odeset(eventfun=eventfun,outputfun=outputfun)

Output functions

Output functions allow retrieving the integrated values right after a successful integration step. A value of either 1 or 0 must be returned to continue or stop the integration. The implementation in C++ is

int outputfun(double x, double y[], int n) {
	/* Some code */
	return 1; // or 0 to stop integration
}

and in Python

def outputfun(x,y,n):
	# Some code
	return 1 # or 0 to stop integration

Event functions

Event functions allow for solving a problem so that

g(x) - val = 0

using a root solving algorithm. This is useful, for example, to detect when the integrator reaches a certain value (see example2.py for a more comprehensive usage). The implementation in C++ is

int eventfun(double x, double y[], int n, double value[1],int direction[1]) {
	/* Some code */
	return 1; // or 0 to stop integration
}

and in Python

def eventfun(x,y,n,value,direction):
	# Some code
	return 1 # or 0 to stop integration

Where

• value is a mathematical expression describing the event. An event occurs when value(i) is equal to zero.
• direction
  • 0 if all zeros are to be located.
  • +1 locates only zeros where the event function is increasing.
  • -1 locates only zeros where the event function is decreasing. Regarding direction, only 0 is implemented.