| 1 |
|
#ifndef _ATOM_H_ |
| 2 |
|
#define _ATOM_H_ |
| 3 |
|
|
| 4 |
< |
#include <cstring> |
| 5 |
< |
#include <cstdlib> |
| 4 |
> |
#include <string.h> |
| 5 |
> |
#include <stdlib.h> |
| 6 |
|
#include <iostream> |
| 7 |
|
|
| 8 |
|
#include "SimState.hpp" |
| 15 |
|
|
| 16 |
|
virtual void setCoords(void); |
| 17 |
|
|
| 18 |
– |
// void addAtoms(int nAdded, double* Apos, double* Avel, double* Afrc, |
| 19 |
– |
// double* Atrq, double* AAmat, double* Amu, |
| 20 |
– |
// double* Aul); |
| 21 |
– |
// void deleteAtom(int theIndex); |
| 22 |
– |
// void deleteRange(int startIndex, int stopIndex); |
| 23 |
– |
|
| 18 |
|
void getPos( double theP[3] ); |
| 19 |
|
void setPos( double theP[3] ); |
| 20 |
|
|
| 212 |
|
void body2Lab( double r[3] ); |
| 213 |
|
|
| 214 |
|
|
| 215 |
+ |
// Four functions added for derivatives with respect to Euler Angles: |
| 216 |
+ |
// (Needed for minimization routines): |
| 217 |
+ |
|
| 218 |
+ |
void getGrad(double gradient[6] ); |
| 219 |
+ |
void getEulerAngles( double myEuler[3] ); |
| 220 |
+ |
|
| 221 |
+ |
double max(double x, double y); |
| 222 |
+ |
double min(double x, double y); |
| 223 |
+ |
|
| 224 |
+ |
|
| 225 |
|
private: |
| 226 |
|
int dIndex; |
| 227 |
|
|
