# | Line 4 | Line 4 | |
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4 | #include "Integrator.hpp" | |
5 | #include "Thermo.hpp" | |
6 | #include "ReadWrite.hpp" | |
7 | + | #include "ForceFields.hpp" |
8 | #include "simError.h" | |
9 | ||
10 | extern "C"{ | |
# | Line 34 | Line 35 | Symplectic::Symplectic( SimInfo* the_entry_plug ){ | |
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 | |
# | Line 142 | Line 142 | void Symplectic::integrate( void ){ | |
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 ); | |
# | Line 154 | Line 156 | void Symplectic::integrate( void ){ | |
156 | // initialize the forces the before the first step | |
157 | ||
158 | ||
159 | + | |
160 | for(i = 0; i < nAtoms; i++){ | |
161 | atoms[i]->zeroForces(); | |
162 | } |
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