| 5 |
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#include "Thermo.hpp" |
| 6 |
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#include "ReadWrite.hpp" |
| 7 |
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#include "ForceFields.hpp" |
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+ |
#include "ExtendedSystem.hpp" |
| 9 |
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#include "simError.h" |
| 10 |
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| 11 |
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extern "C"{ |
| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
< |
Symplectic::Symplectic( SimInfo* the_entry_plug, ForceFields* the_ff ){ |
| 34 |
> |
Symplectic::Symplectic( SimInfo* the_entry_plug, ForceFields* the_ff, |
| 35 |
> |
ExtendedSystem* the_es ){ |
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entry_plug = the_entry_plug; |
| 37 |
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myFF = the_ff; |
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+ |
myES = the_es; |
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isFirst = 1; |
| 40 |
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| 41 |
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molecules = entry_plug->molecules; |
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mass = new double[entry_plug->n_atoms]; |
| 52 |
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for(int i = 0; i < entry_plug->n_atoms; i++){ |
| 53 |
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mass[i] = entry_plug->atoms[i]->getMass(); |
| 54 |
< |
} |
| 52 |
< |
|
| 53 |
< |
|
| 54 |
> |
} |
| 55 |
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|
| 56 |
|
// check for constraints |
| 57 |
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|
