apbs_driver.c File Reference

The main iAPBS driver code. More...

#include "apbs/apbs.h"
#include "apbs/nosh.h"
#include "apbs/mgparm.h"
#include "apbs/pbeparm.h"
#include "apbs/femparm.h"
#include "apbs/routines.h"
#include "apbs_driver.h"

Defines
#define	MAX_BUF_SIZE   4096
	Buffer size for internal APBS string input.
Functions
int	apbsdrv_ (int *nat, double x[NATOMS], double y[NATOMS], double z[NATOMS], double radius[NATOMS], double charge[NATOMS], double r_param[9], int i_param[25], double grid[3], int dime[3], int pdime[3], double glen[3], double center[3], double cglen[3], double fglen[3], double ccenter[3], double fcenter[3], double *ofrac, int *dbg, double ionq[MAXION], double ionc[MAXION], double ionr[MAXION], double esenergy[1], double npenergy[1], double apbsdx[NATOMS], double apbsdy[NATOMS], double apbsdz[NATOMS], double apbsqfx[NATOMS], double apbsqfy[NATOMS], double apbsqfz[NATOMS], double apbsibx[NATOMS], double apbsiby[NATOMS], double apbsibz[NATOMS], double apbsnpx[NATOMS], double apbsnpy[NATOMS], double apbsnpz[NATOMS], double apbsdbx[NATOMS], double apbsdby[NATOMS], double apbsdbz[NATOMS])
	Wrapper iAPBS function.
char *	setupString (double r_param[9], int i_param[25], double grid[3], int dime[3], double ionq[MAXION], double ionc[MAXION], double ionr[MAXION], double glen[3], double center[3], double cglen[3], double fglen[3], double ccenter[3], double fcenter[3], double *ofrac, int pdime[3], int debug)
	Creates APBS input string.
double	getElecEnergy (Vcom *com, NOsh *nosh, double totEnergy[NOSH_MAXCALC], int iprint)
	Combine and pretty-print energy data.

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Detailed Description

The main iAPBS driver code.

Author:

Robert Konecny

Note:

Energy is returned in kJ/mol, forces in kJ/(mol/A).

Revision

556

Id

apbs_driver.c 556 2012-01-10 03:03:33Z rok

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Function Documentation

int apbsdrv_	(	int *	nat,
		double	x[NATOMS],
		double	y[NATOMS],
		double	z[NATOMS],
		double	radius[NATOMS],
		double	charge[NATOMS],
		double	r_param[9],
		int	i_param[25],
		double	grid[3],
		int	dime[3],
		int	pdime[3],
		double	glen[3],
		double	center[3],
		double	cglen[3],
		double	fglen[3],
		double	ccenter[3],
		double	fcenter[3],
		double *	ofrac,
		int *	dbg,
		double	ionq[MAXION],
		double	ionc[MAXION],
		double	ionr[MAXION],
		double	esenergy[1],
		double	npenergy[1],
		double	apbsdx[NATOMS],
		double	apbsdy[NATOMS],
		double	apbsdz[NATOMS],
		double	apbsqfx[NATOMS],
		double	apbsqfy[NATOMS],
		double	apbsqfz[NATOMS],
		double	apbsibx[NATOMS],
		double	apbsiby[NATOMS],
		double	apbsibz[NATOMS],
		double	apbsnpx[NATOMS],
		double	apbsnpy[NATOMS],
		double	apbsnpz[NATOMS],
		double	apbsdbx[NATOMS],
		double	apbsdby[NATOMS],
		double	apbsdbz[NATOMS]
	)

Wrapper iAPBS function.

Author:

Robert Konecny

References getElecEnergy(), MAX_BUF_SIZE, and setupString().

double getElecEnergy	(	Vcom *	com,
		NOsh *	nosh,
		double	totEnergy[NOSH_MAXCALC],
		int	iprint
	)

Combine and pretty-print energy data.

Note:

Collect Elect Energy

Author:

Robert Konecny

Parameters:

	nosh	Communications object
	totEnergy	Parameters from input file
	iprint	Array of energies from different calculations Index of energy statement to print

Referenced by apbsdrv_().

char* setupString	(	double	r_param[9],
		int	i_param[25],
		double	grid[3],
		int	dime[3],
		double	ionq[MAXION],
		double	ionc[MAXION],
		double	ionr[MAXION],
		double	glen[3],
		double	center[3],
		double	cglen[3],
		double	fglen[3],
		double	ccenter[3],
		double	fcenter[3],
		double *	ofrac,
		int	pdime[3],
		int	debug
	)

Creates APBS input string.

Author:

Robert Konecny

References MAX_BUF_SIZE.

Referenced by apbsdrv_().