38 |
|
myES = the_es; |
39 |
|
isFirst = 1; |
40 |
|
|
41 |
+ |
std::cerr<< "calling symplectic constructor\n"; |
42 |
+ |
|
43 |
|
molecules = entry_plug->molecules; |
44 |
|
nMols = entry_plug->n_mol; |
45 |
|
|
188 |
|
|
189 |
|
int calcPot, calcStress; |
190 |
|
|
191 |
< |
Thermo *tStats = new Thermo( entry_plug ); |
191 |
> |
Thermo *tStats; |
192 |
> |
StatWriter* e_out; |
193 |
> |
DumpWriter* dump_out; |
194 |
|
|
195 |
< |
StatWriter* e_out = new StatWriter( entry_plug ); |
192 |
< |
DumpWriter* dump_out = new DumpWriter( entry_plug ); |
195 |
> |
std::cerr << "about to call new thermo\n"; |
196 |
|
|
197 |
+ |
tStats = new Thermo( entry_plug ); |
198 |
+ |
e_out = new StatWriter( entry_plug ); |
199 |
+ |
|
200 |
+ |
std::cerr << "calling dumpWriter \n"; |
201 |
+ |
dump_out = new DumpWriter( entry_plug ); |
202 |
+ |
std::cerr << "called dumpWriter \n"; |
203 |
+ |
|
204 |
|
Atom** atoms = entry_plug->atoms; |
205 |
|
DirectionalAtom* dAtom; |
206 |
|
dt2 = 0.5 * dt; |