20 |
|
// |
21 |
|
// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
22 |
|
|
23 |
< |
NPTi::NPTi ( SimInfo *theInfo, ForceFields* the_ff): |
24 |
< |
Integrator( theInfo, the_ff ) |
23 |
> |
template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff): |
24 |
> |
T( theInfo, the_ff ) |
25 |
|
{ |
26 |
|
chi = 0.0; |
27 |
|
eta = 0.0; |
31 |
|
have_target_pressure = 0; |
32 |
|
} |
33 |
|
|
34 |
< |
void NPTi::moveA() { |
34 |
> |
template<typename T> void NPTi<T>::moveA() { |
35 |
|
|
36 |
|
int i, j; |
37 |
|
DirectionalAtom* dAtom; |
76 |
|
for (j = 0; j < 3; j++) |
77 |
|
pos[j] += dt * (vel[j] + eta*rj[j]); |
78 |
|
|
79 |
– |
|
79 |
|
atoms[i]->setPos( pos ); |
80 |
|
|
82 |
– |
|
81 |
|
if( atoms[i]->isDirectional() ){ |
82 |
|
|
83 |
|
dAtom = (DirectionalAtom *)atoms[i]; |
144 |
|
|
145 |
|
} |
146 |
|
|
147 |
< |
void NPTi::moveB( void ){ |
147 |
> |
template<typename T> void NPTi<T>::moveB( void ){ |
148 |
|
|
149 |
|
int i, j; |
150 |
|
DirectionalAtom* dAtom; |
200 |
|
} |
201 |
|
} |
202 |
|
|
203 |
< |
int NPTi::readyCheck() { |
203 |
> |
template<typename T> int NPTi<T>::readyCheck() { |
204 |
|
|
205 |
|
// First check to see if we have a target temperature. |
206 |
|
// Not having one is fatal. |