4 |
|
#include "Integrator.hpp" |
5 |
|
#include "Thermo.hpp" |
6 |
|
#include "ReadWrite.hpp" |
7 |
+ |
#include "ForceField.hpp" |
8 |
|
#include "simError.h" |
9 |
|
|
10 |
|
extern "C"{ |
35 |
|
isFirst = 1; |
36 |
|
|
37 |
|
srInteractions = entry_plug->sr_interactions; |
37 |
– |
longRange = entry_plug->longRange; |
38 |
|
nSRI = entry_plug->n_SRI; |
39 |
|
|
40 |
|
// give a little love back to the SimInfo object |
142 |
|
int status_n = (int)( statusTime / dt ); |
143 |
|
int vel_n = (int)( thermalTime / dt ); |
144 |
|
|
145 |
+ |
ForceFields *ff = entry_plug-> |
146 |
+ |
|
147 |
|
Thermo *tStats = new Thermo( entry_plug ); |
148 |
|
|
149 |
|
StatWriter* e_out = new StatWriter( entry_plug ); |
156 |
|
// initialize the forces the before the first step |
157 |
|
|
158 |
|
|
159 |
+ |
|
160 |
|
for(i = 0; i < nAtoms; i++){ |
161 |
|
atoms[i]->zeroForces(); |
162 |
|
} |