APOLparm class

Parameter structure for APOL-specific variables from input files. More...

Data Structures
struct	sAPOLparm
	Parameter structure for APOL-specific variables from input files. More...
Files
file	femparm.h
	Contains declarations for class APOLparm.
file	apolparm.c
	Class APOLparm methods.
Typedefs
typedef enum eAPOLparm_calcEnergy	APOLparm_calcEnergy
	Define eAPOLparm_calcEnergy enumeration as APOLparm_calcEnergy.
typedef enum eAPOLparm_calcForce	APOLparm_calcForce
	Define eAPOLparm_calcForce enumeration as APOLparm_calcForce.
typedef enum eAPOLparm_doCalc	APOLparm_doCalc
	Define eAPOLparm_calcForce enumeration as APOLparm_calcForce.
typedef struct sAPOLparm	APOLparm
	Declaration of the APOLparm class as the APOLparm structure.
Enumerations
enum	eAPOLparm_calcEnergy {   ACE_NO = 0,   ACE_TOTAL = 1,   ACE_COMPS = 2 }
	Define energy calculation enumeration. More...
enum	eAPOLparm_calcForce {   ACF_NO = 0,   ACF_TOTAL = 1,   ACF_COMPS = 2 }
	Define force calculation enumeration. More...
enum	eAPOLparm_doCalc {   ACD_NO = 0,   ACD_YES = 1,   ACD_ERROR = 2 }
	Define force calculation enumeration. More...
Functions
APOLparm *	APOLparm_ctor ()
	Construct APOLparm.
Vrc_Codes	APOLparm_ctor2 (APOLparm *thee)
	FORTRAN stub to construct APOLparm.
void	APOLparm_dtor (APOLparm **thee)
	Object destructor.
void	APOLparm_dtor2 (APOLparm *thee)
	FORTRAN stub for object destructor.
Vrc_Codes	APOLparm_check (APOLparm *thee)
	Consistency check for parameter values stored in object.
void	APOLparm_copy (APOLparm *thee, APOLparm *source)
	Copy target object into thee.

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Detailed Description

Parameter structure for APOL-specific variables from input files.

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Enumeration Type Documentation

enum eAPOLparm_calcEnergy

Define energy calculation enumeration.

Enumerator:

ACE_NO	Do not perform energy calculation
ACE_TOTAL	Calculate total energy only
ACE_COMPS	Calculate per-atom energy components

enum eAPOLparm_calcForce

Define force calculation enumeration.

Enumerator:

ACF_NO	Do not perform force calculation
ACF_TOTAL	Calculate total force only
ACF_COMPS	Calculate per-atom force components

enum eAPOLparm_doCalc

Define force calculation enumeration.

Enumerator:

ACD_NO	Do not perform calculation
ACD_YES	Perform calculations
ACD_ERROR	Error setting up calculation

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Function Documentation

Vrc_Codes APOLparm_check

(

APOLparm *

thee

)

Consistency check for parameter values stored in object.

Author:

David Gohara, Yong Huang

Parameters:

thee

APOLparm object

Returns:

Success enumeration

References sAPOLparm::parsed, sAPOLparm::setbconc, sAPOLparm::setdpos, sAPOLparm::setgamma, sAPOLparm::setgrid, sAPOLparm::setmolid, sAPOLparm::setpress, sAPOLparm::setsdens, sAPOLparm::setsrad, sAPOLparm::setsrfm, sAPOLparm::setswin, sAPOLparm::settemp, VRC_FAILURE, and VRC_SUCCESS.

void APOLparm_copy	(	APOLparm *	thee,
		APOLparm *	source
	)

Copy target object into thee.

Author:

Nathan Baker

Parameters:

	thee	Destination object
	source	Source object

References sAPOLparm::bconc, sAPOLparm::calcenergy, sAPOLparm::calcforce, sAPOLparm::dpos, sAPOLparm::gamma, sAPOLparm::grid, sAPOLparm::molid, sAPOLparm::parsed, sAPOLparm::press, sAPOLparm::sasa, sAPOLparm::sav, sAPOLparm::sdens, sAPOLparm::setbconc, sAPOLparm::setcalcenergy, sAPOLparm::setcalcforce, sAPOLparm::setdpos, sAPOLparm::setgamma, sAPOLparm::setgrid, sAPOLparm::setmolid, sAPOLparm::setpress, sAPOLparm::setsdens, sAPOLparm::setsrad, sAPOLparm::setsrfm, sAPOLparm::setswin, sAPOLparm::settemp, sAPOLparm::setwat, sAPOLparm::srad, sAPOLparm::srfm, sAPOLparm::swin, sAPOLparm::temp, and sAPOLparm::totForce.

Referenced by NOsh_calc_copy().

APOLparm* APOLparm_ctor

(

)

Construct APOLparm.

Author:

David Gohara

Returns:

Newly allocated and initialized Vpmgp object

References APOLparm_ctor2(), and VRC_SUCCESS.

Referenced by NOsh_calc_ctor().

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Vrc_Codes APOLparm_ctor2

(

APOLparm *

thee

)

FORTRAN stub to construct APOLparm.

Author:

David Gohara, Yong Huang

Parameters:

thee

Pointer to allocated APOLparm object

Returns:

Success enumeration

References sAPOLparm::parsed, sAPOLparm::sasa, sAPOLparm::sav, sAPOLparm::setbconc, sAPOLparm::setdpos, sAPOLparm::setgamma, sAPOLparm::setgrid, sAPOLparm::setmolid, sAPOLparm::setpress, sAPOLparm::setsdens, sAPOLparm::setsrad, sAPOLparm::setsrfm, sAPOLparm::setswin, sAPOLparm::settemp, sAPOLparm::setwat, sAPOLparm::totForce, VRC_FAILURE, and VRC_SUCCESS.

Referenced by APOLparm_ctor().

void APOLparm_dtor

(

APOLparm **

thee

)

Object destructor.

Author:

David Gohara

Parameters:

thee

Pointer to memory location of APOLparm object

References APOLparm_dtor2().

Referenced by NOsh_calc_dtor().

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void APOLparm_dtor2

(

APOLparm *

thee

)

FORTRAN stub for object destructor.

Author:

David Gohara

Parameters:

thee

Pointer to APOLparm object

Referenced by APOLparm_dtor().