Mopac Class Reference

#include <mopac.h>

List of all members.

Public Member Functions
double	opt ()
double	opt (string filename)
double	opt (string filename, ICoord icoords)
double	grads (string filename)
void	alloc (int natoms)
void	init (int natoms, int *anumbers, string *anames, double *xyz)
void	reset (int natoms, int *anumbers, string *anames, double *xyz)
void	reset (double *xyz_i)
void	freemem ()
void	write_xyz_grad (string filename)
void	freeze (int *frzlist, int nfrz, int nfrz0)
Public Attributes
double	energy0
double	energy
double *	xyz0
double *	xyz
double *	grad
Private Member Functions
void	opt_header (ofstream &inpfile)
void	grad_header (ofstream &inpfile)
void	write_ic_input (ofstream &inpfile, int anum, ICoord icoords)
double	read_output (string filename)
double	read_grad (string filename)
void	xyz_read (string filename)
void	xyz_save (string filename)
Private Attributes
int	natoms
int *	anumbers
string *	anames
int	nfrz
int	nfrz0
int *	frzlist
int *	frzlistb
int	gradcalls
int	rnum
string	id

---

Member Function Documentation

void Mopac::alloc

(

int

natoms

)

void Mopac::freemem

(

)

void Mopac::freeze	(	int *	frzlist,
		int	nfrz,
		int	nfrz0
	)

void Mopac::grad_header

(

ofstream &

inpfile

)

[private]

double Mopac::grads

(

string

filename

)

void Mopac::init	(	int	natoms,
		int *	anumbers,
		string *	anames,
		double *	xyz
	)

double Mopac::opt	(	string	filename,
		ICoord	icoords
	)

double Mopac::opt

(

string

filename

)

double Mopac::opt

(

)

void Mopac::opt_header

(

ofstream &

inpfile

)

[private]

double Mopac::read_grad

(

string

filename

)

[private]

double Mopac::read_output

(

string

filename

)

[private]

void Mopac::reset

(

double *

xyz_i

)

void Mopac::reset	(	int	natoms,
		int *	anumbers,
		string *	anames,
		double *	xyz
	)

void Mopac::write_ic_input	(	ofstream &	inpfile,
		int	anum,
		ICoord	icoords
	)			[private]

void Mopac::write_xyz_grad

(

string

filename

)

void Mopac::xyz_read

(

string

filename

)

[private]

void Mopac::xyz_save

(

string

filename

)

[private]

---

Member Data Documentation

string* Mopac::anames [private]

int* Mopac::anumbers [private]

double Mopac::energy

double Mopac::energy0

int* Mopac::frzlist [private]

int* Mopac::frzlistb [private]

double* Mopac::grad

int Mopac::gradcalls [private]

string Mopac::id [private]

int Mopac::natoms [private]

int Mopac::nfrz [private]

int Mopac::nfrz0 [private]

int Mopac::rnum [private]

double* Mopac::xyz

double* Mopac::xyz0

---

The documentation for this class was generated from the following files:

• /export/zimmerman/mjafari/ners590-project/fresh-copy/molecularGSM/GSM/mopac.h
• /export/zimmerman/mjafari/ners590-project/fresh-copy/molecularGSM/GSM/mopac.cpp