/export/zimmerman/mjafari/ners590-project/fresh-copy/molecularGSM/GSM/eckart.h File Reference

#include <iostream>
#include <iomanip>
#include <fstream>
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "constants.h"
#include "utils.h"

Include dependency graph for eckart.h:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Namespaces
namespace	Eckart
Functions
void	Eckart::centroid_to_origin (double *structure, int natoms)
double	Eckart::d2grad (double *grad, double *initial, double *final, int natoms)
void	Eckart::d2hessian (double **hess, double *initial, double *final, int natoms)
void	Eckart::Eckart_align (double *xyzreact, double *xyzprod, double tol, double *total_thetas, int max_iter, double *masses, int natoms)
void	Eckart::Eckart_align (double *xyzreact, double *xyzprod, double *masses, int natoms)
void	Eckart::Eckart_align (double *xyzreact, double *xyzprod, double tol, double *total_thetas, int max_iter, double *masses, int natoms, double rfrac)
void	Eckart::Eckart_align (double *xyzreact, double *xyzprod, double *masses, int natoms, double rfrac)
void	Eckart::Eckart_align_string (double **angs, int nstring, double *masses, int natoms)
void	Eckart::Eckart_align_with_grads (double *anchor_struct, double *structure, double *grad, double **rot_mat, double *masses, int natoms)
void	Eckart::Eckart_align_string_and_gradients (double **angs, double **ang_gradients, int nstring, double *masses, int natoms)