9 |
|
#include "ReadWrite.hpp" |
10 |
|
#include "Integrator.hpp" |
11 |
|
#include "simError.h" |
12 |
+ |
|
13 |
|
|
14 |
|
// Basic non-isotropic thermostating and barostating via the Melchionna |
15 |
|
// modification of the Hoover algorithm: |
329 |
|
} |
330 |
|
} |
331 |
|
|
332 |
+ |
template<typename T> void NPTfm<T>::resetIntegrator() { |
333 |
+ |
int i,j; |
334 |
+ |
|
335 |
+ |
chi = 0.0; |
336 |
+ |
|
337 |
+ |
for(i = 0; i < 3; i++) |
338 |
+ |
for (j = 0; j < 3; j++) |
339 |
+ |
eta[i][j] = 0.0; |
340 |
+ |
} |
341 |
+ |
|
342 |
|
template<typename T> int NPTfm<T>::readyCheck() { |
343 |
|
|
344 |
|
//check parent's readyCheck() first |