Data Structures | Files | Defines | Typedefs | Enumerations | Functions

NOsh class

Class for parsing for fixed format input files. More...

Data Structures

struct  sNOsh_calc
 Calculation class for use when parsing fixed format input files. More...
struct  sNOsh
 Class for parsing fixed format input files. More...

Files

file  nosh.h
 

Contains declarations for class NOsh.


file  nosh.c
 

Class NOsh methods.


Defines

#define NOSH_MAXMOL   20
 Maximum number of molecules in a run.
#define NOSH_MAXCALC   20
 Maximum number of calculations in a run.
#define NOSH_MAXPRINT   20
 Maximum number of PRINT statements in a run.
#define NOSH_MAXPOP   20
 Maximum number of operations in a PRINT statement.

Typedefs

typedef enum eNOsh_MolFormat NOsh_MolFormat
 Declare NOsh_MolFormat type.
typedef enum eNOsh_CalcType NOsh_CalcType
 Declare NOsh_CalcType type.
typedef enum eNOsh_ParmFormat NOsh_ParmFormat
 Declare NOsh_ParmFormat type.
typedef enum eNOsh_PrintType NOsh_PrintType
 Declare NOsh_PrintType type.
typedef struct sNOsh NOsh
 Declaration of the NOsh class as the NOsh structure.
typedef struct sNOsh_calc NOsh_calc
 Declaration of the NOsh_calc class as the NOsh_calc structure.

Enumerations

enum  eNOsh_MolFormat { NMF_PQR = 0, NMF_PDB = 1, NMF_XML = 2 }
 

Molecule file format types.

More...
enum  eNOsh_CalcType { NCT_MG = 0, NCT_FEM = 1, NCT_APOL = 2 }
 

NOsh calculation types.

More...
enum  eNOsh_ParmFormat { NPF_FLAT = 0, NPF_XML = 1 }
 

Parameter file format types.

More...
enum  eNOsh_PrintType {
  NPT_ENERGY = 0, NPT_FORCE = 1, NPT_ELECENERGY, NPT_ELECFORCE,
  NPT_APOLENERGY, NPT_APOLFORCE
}
 

NOsh print types.

More...

Functions

VEXTERNC char * NOsh_getMolpath (NOsh *thee, int imol)
 Returns path to specified molecule.
VEXTERNC char * NOsh_getDielXpath (NOsh *thee, int imap)
 Returns path to specified x-shifted dielectric map.
VEXTERNC char * NOsh_getDielYpath (NOsh *thee, int imap)
 Returns path to specified y-shifted dielectric map.
VEXTERNC char * NOsh_getDielZpath (NOsh *thee, int imap)
 Returns path to specified z-shifted dielectric map.
VEXTERNC char * NOsh_getKappapath (NOsh *thee, int imap)
 Returns path to specified kappa map.
VEXTERNC char * NOsh_getPotpath (NOsh *thee, int imap)
 Returns path to specified potential map.
VEXTERNC char * NOsh_getChargepath (NOsh *thee, int imap)
 Returns path to specified charge distribution map.
VEXTERNC NOsh_calcNOsh_getCalc (NOsh *thee, int icalc)
 Returns specified calculation object.
VEXTERNC int NOsh_getDielfmt (NOsh *thee, int imap)
 Returns format of specified dielectric map.
VEXTERNC int NOsh_getKappafmt (NOsh *thee, int imap)
 Returns format of specified kappa map.
VEXTERNC int NOsh_getPotfmt (NOsh *thee, int imap)
 Returns format of specified potential map.
VEXTERNC int NOsh_getChargefmt (NOsh *thee, int imap)
 Returns format of specified charge map.
VEXTERNC NOsh_PrintType NOsh_printWhat (NOsh *thee, int iprint)
 Return an integer ID of the observable to print (.
VEXTERNC char * NOsh_elecname (NOsh *thee, int ielec)
 Return an integer mapping of an ELEC statement to a calculation ID (.
VEXTERNC int NOsh_elec2calc (NOsh *thee, int icalc)
 Return the name of an elec statement.
VEXTERNC int NOsh_apol2calc (NOsh *thee, int icalc)
 Return the name of an apol statement.
VEXTERNC int NOsh_printNarg (NOsh *thee, int iprint)
 Return number of arguments to PRINT statement (.
VEXTERNC int NOsh_printOp (NOsh *thee, int iprint, int iarg)
 Return integer ID for specified operation (.
VEXTERNC int NOsh_printCalc (NOsh *thee, int iprint, int iarg)
 Return calculation ID for specified PRINT statement (.
VEXTERNC NOshNOsh_ctor (int rank, int size)
 Construct NOsh.
VEXTERNC NOsh_calcNOsh_calc_ctor (NOsh_CalcType calcType)
 Construct NOsh_calc.
VEXTERNC int NOsh_calc_copy (NOsh_calc *thee, NOsh_calc *source)
 Copy NOsh_calc object into thee.
VEXTERNC void NOsh_calc_dtor (NOsh_calc **thee)
 Object destructor.
VEXTERNC int NOsh_ctor2 (NOsh *thee, int rank, int size)
 FORTRAN stub to construct NOsh.
VEXTERNC void NOsh_dtor (NOsh **thee)
 Object destructor.
VEXTERNC void NOsh_dtor2 (NOsh *thee)
 FORTRAN stub for object destructor.
VEXTERNC int NOsh_parseInput (NOsh *thee, Vio *sock)
 Parse an input file from a socket.
VEXTERNC int NOsh_parseInputFile (NOsh *thee, char *filename)
 Parse an input file only from a file.
VEXTERNC int NOsh_setupElecCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL])
 Setup the series of electrostatics calculations.
VEXTERNC int NOsh_setupApolCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL])
 Setup the series of non-polar calculations.

Detailed Description

Class for parsing for fixed format input files.


Enumeration Type Documentation

NOsh calculation types.

Enumerator:
NCT_MG 

Multigrid

NCT_FEM 

Finite element

NCT_APOL 

non-polar

Definition at line 104 of file nosh.h.

Molecule file format types.

Enumerator:
NMF_PQR 

PQR format

NMF_PDB 

PDB format

NMF_XML 

XML format

Definition at line 88 of file nosh.h.

Parameter file format types.

Enumerator:
NPF_FLAT 

Flat-file format

NPF_XML 

XML format

Definition at line 120 of file nosh.h.

NOsh print types.

Enumerator:
NPT_ENERGY 

Energy (deprecated)

NPT_FORCE 

Force (deprecated)

NPT_ELECENERGY 

Elec Energy

NPT_ELECFORCE 

Elec Force

NPT_APOLENERGY 

Apol Energy

NPT_APOLFORCE 

Apol Force

Definition at line 135 of file nosh.h.


Function Documentation

VEXTERNC int NOsh_apol2calc ( NOsh thee,
int  icalc 
)

Return the name of an apol statement.

Author:
David Gohara
Parameters:
theeNOsh object to use
icalcID of CALC statement
Returns:
The name (if present) of an APOL statement

Definition at line 214 of file nosh.c.

VEXTERNC int NOsh_calc_copy ( NOsh_calc thee,
NOsh_calc source 
)

Copy NOsh_calc object into thee.

Author:
Nathan Baker
Parameters:
theeTarget object
sourceSource object

Definition at line 368 of file nosh.c.

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VEXTERNC NOsh_calc* NOsh_calc_ctor ( NOsh_CalcType  calcType )

Construct NOsh_calc.

Author:
Nathan Baker
Parameters:
calcTypeCalculation type
Returns:
Newly allocated and initialized NOsh object

Definition at line 306 of file nosh.c.

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VEXTERNC void NOsh_calc_dtor ( NOsh_calc **  thee )

Object destructor.

Author:
Nathan Baker
Parameters:
theePointer to memory location of NOsh_calc object

Definition at line 338 of file nosh.c.

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VEXTERNC NOsh* NOsh_ctor ( int  rank,
int  size 
)

Construct NOsh.

Author:
Nathan Baker
Parameters:
rankRank of current processor in parallel calculation (0 if not parallel)
sizeNumber of processors in parallel calculation (1 if not parallel)
Returns:
Newly allocated and initialized NOsh object

Definition at line 240 of file nosh.c.

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VEXTERNC int NOsh_ctor2 ( NOsh thee,
int  rank,
int  size 
)

FORTRAN stub to construct NOsh.

Author:
Nathan Baker
Parameters:
theeSpace for NOsh objet
rankRank of current processor in parallel calculation (0 if not parallel)
sizeNumber of processors in parallel calculation (1 if not parallel)
Returns:
1 if successful, 0 otherwise

Definition at line 251 of file nosh.c.

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VEXTERNC void NOsh_dtor ( NOsh **  thee )

Object destructor.

Author:
Nathan Baker
Parameters:
theePointer to memory location of NOsh object

Definition at line 286 of file nosh.c.

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VEXTERNC void NOsh_dtor2 ( NOsh thee )

FORTRAN stub for object destructor.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object

Definition at line 294 of file nosh.c.

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VEXTERNC int NOsh_elec2calc ( NOsh thee,
int  icalc 
)

Return the name of an elec statement.

Author:
Todd Dolinsky
Parameters:
theeNOsh object to use
icalcID of CALC statement
Returns:
The name (if present) of an ELEC statement

Definition at line 208 of file nosh.c.

VEXTERNC char* NOsh_elecname ( NOsh thee,
int  ielec 
)

Return an integer mapping of an ELEC statement to a calculation ID (.

See also:
elec2calc)
Author:
Nathan Baker
Parameters:
theeNOsh object to use
ielecID of ELEC statement
Returns:
An integer mapping of an ELEC statement to a calculation ID (
See also:
elec2calc)

Definition at line 220 of file nosh.c.

VEXTERNC NOsh_calc* NOsh_getCalc ( NOsh thee,
int  icalc 
)

Returns specified calculation object.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
icalcCalculation ID of interest
Returns:
Pointer to specified calculation object

Definition at line 167 of file nosh.c.

VEXTERNC int NOsh_getChargefmt ( NOsh thee,
int  imap 
)

Returns format of specified charge map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapCalculation ID of interest
Returns:
Format of charge map

Definition at line 187 of file nosh.c.

VEXTERNC char* NOsh_getChargepath ( NOsh thee,
int  imap 
)

Returns path to specified charge distribution map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapMap ID of interest
Returns:
Path string

Definition at line 162 of file nosh.c.

VEXTERNC int NOsh_getDielfmt ( NOsh thee,
int  imap 
)

Returns format of specified dielectric map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapCalculation ID of interest
Returns:
Format of dielectric map

Definition at line 172 of file nosh.c.

VEXTERNC char* NOsh_getDielXpath ( NOsh thee,
int  imap 
)

Returns path to specified x-shifted dielectric map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapMap ID of interest
Returns:
Path string

Definition at line 137 of file nosh.c.

VEXTERNC char* NOsh_getDielYpath ( NOsh thee,
int  imap 
)

Returns path to specified y-shifted dielectric map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapMap ID of interest
Returns:
Path string

Definition at line 142 of file nosh.c.

VEXTERNC char* NOsh_getDielZpath ( NOsh thee,
int  imap 
)

Returns path to specified z-shifted dielectric map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapMap ID of interest
Returns:
Path string

Definition at line 147 of file nosh.c.

VEXTERNC int NOsh_getKappafmt ( NOsh thee,
int  imap 
)

Returns format of specified kappa map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapCalculation ID of interest
Returns:
Format of kappa map

Definition at line 177 of file nosh.c.

VEXTERNC char* NOsh_getKappapath ( NOsh thee,
int  imap 
)

Returns path to specified kappa map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapMap ID of interest
Returns:
Path string

Definition at line 152 of file nosh.c.

VEXTERNC char* NOsh_getMolpath ( NOsh thee,
int  imol 
)

Returns path to specified molecule.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imolMolecule ID of interest
Returns:
Path string

Definition at line 132 of file nosh.c.

VEXTERNC int NOsh_getPotfmt ( NOsh thee,
int  imap 
)

Returns format of specified potential map.

Author:
Nathan Baker
Parameters:
theePointer to NOsh object
imapCalculation ID of interest
Returns:
Format of potential map

Definition at line 182 of file nosh.c.

VEXTERNC char* NOsh_getPotpath ( NOsh thee,
int  imap 
)

Returns path to specified potential map.

Author:
David Gohara
Parameters:
theePointer to NOsh object
imapMap ID of interest
Returns:
Path string

Definition at line 157 of file nosh.c.

VEXTERNC int NOsh_parseInput ( NOsh thee,
Vio *  sock 
)

Parse an input file from a socket.

Note:
Should be called before NOsh_setupCalc
Author:
Nathan Baker and Todd Dolinsky
Parameters:
theePointer to NOsh object
sockStream of tokens to parse
Returns:
1 if successful, 0 otherwise

Definition at line 404 of file nosh.c.

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VEXTERNC int NOsh_parseInputFile ( NOsh thee,
char *  filename 
)

Parse an input file only from a file.

Note:
Included for SWIG wrapper compatibility
Should be called before NOsh_setupCalc
Author:
Nathan Baker and Todd Dolinsky
Parameters:
theePointer to NOsh object
filenameName/path of readable file
Returns:
1 if successful, 0 otherwise

Definition at line 389 of file nosh.c.

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VEXTERNC int NOsh_printCalc ( NOsh thee,
int  iprint,
int  iarg 
)

Return calculation ID for specified PRINT statement (.

See also:
printcalc)
Author:
Nathan Baker
Parameters:
theeNOsh object to use
iprintID of PRINT statement
iargID of operation in PRINT statement
Returns:
Calculation ID for specified PRINT statement (
See also:
printcalc)

Definition at line 233 of file nosh.c.

VEXTERNC int NOsh_printNarg ( NOsh thee,
int  iprint 
)

Return number of arguments to PRINT statement (.

See also:
printnarg)
Author:
Nathan Baker
Parameters:
theeNOsh object to use
iprintID of PRINT statement
Returns:
Number of arguments to PRINT statement (
See also:
printnarg)

Definition at line 202 of file nosh.c.

VEXTERNC int NOsh_printOp ( NOsh thee,
int  iprint,
int  iarg 
)

Return integer ID for specified operation (.

See also:
printop)
Author:
Nathan Baker
Parameters:
theeNOsh object to use
iprintID of PRINT statement
iargID of operation in PRINT statement
Returns:
Integer ID for specified operation (
See also:
printop)

Definition at line 226 of file nosh.c.

VEXTERNC NOsh_PrintType NOsh_printWhat ( NOsh thee,
int  iprint 
)

Return an integer ID of the observable to print (.

See also:
printwhat)
Author:
Nathan Baker
Parameters:
theeNOsh object to use
iprintID of PRINT statement
Returns:
An integer ID of the observable to print (
See also:
printwhat)

Definition at line 196 of file nosh.c.

VEXTERNC int NOsh_setupApolCalc ( NOsh thee,
Valist alist[NOSH_MAXMOL] 
)

Setup the series of non-polar calculations.

Note:
Should be called after NOsh_parseInput*
Author:
Nathan Baker and Todd Dolinsky
Parameters:
theePointer to NOsh object
alistArray of pointers to Valist objects (molecules used to center mesh);
Returns:
1 if successful, 0 otherwise
Parameters:
theeNOsh object
alistAtom list for calculation

Definition at line 1288 of file nosh.c.

VEXTERNC int NOsh_setupElecCalc ( NOsh thee,
Valist alist[NOSH_MAXMOL] 
)

Setup the series of electrostatics calculations.

Note:
Should be called after NOsh_parseInput*
Author:
Nathan Baker and Todd Dolinsky
Parameters:
theePointer to NOsh object
alistArray of pointers to Valist objects (molecules used to center mesh);
Returns:
1 if successful, 0 otherwise
Parameters:
theeNOsh object
alistAtom list for calculation

Definition at line 1205 of file nosh.c.