molecularsurface.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/sdf_shape_3D.h>
#include <madness/mra/funcplot.h>
#include "molecularmask.h"
#include <madness/constants.h>
#include <vector>

Include dependency graph for molecularsurface.cc:

Macros
#define	TIME(MSG, X)

Functions
double	area_two_spheres (double r1, double r2, double d)
int	main (int argc, char **argv)
double	volume_two_spheres (double r1, double r2, double d)

Variables
double	XXstart

Macro Definition Documentation

TIME

#define TIME	(		MSG,
			X
	)

Value:

                    XXstart=wall_time();         \
                    X; \
                    if (world.rank() == 0) print("timer:",MSG,"used",wall_time()-XXstart) \

Function Documentation

area_two_spheres()

double area_two_spheres	(	double	r1,
		double	r2,
		double	d
	)

References d(), madness::constants::pi, and madness::r2().

Referenced by main().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::_(), area_two_spheres(), SafeMPI::COMM_WORLD, d(), madness::distance(), e(), madness::finalize(), madness::initialize(), k, L, madness::plotdx(), madness::plotpovray(), madness::print(), madness::r2(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), sigma, madness::startup(), thresh, TIME, and volume_two_spheres().

volume_two_spheres()

double volume_two_spheres	(	double	r1,
		double	r2,
		double	d
	)

References d(), madness::constants::pi, and madness::r2().

Referenced by main().

Variable Documentation

XXstart

double XXstart