| 4 |
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#include "Integrator.hpp" |
| 5 |
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#include "Thermo.hpp" |
| 6 |
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#include "ReadWrite.hpp" |
| 7 |
+ |
#include "simError.h" |
| 8 |
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| 8 |
– |
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| 9 |
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extern "C"{ |
| 10 |
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| 11 |
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void v_constrain_a_( double &dt, int &n_atoms, double* mass, |
| 120 |
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double dt2; // half the dt |
| 121 |
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| 122 |
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double vx, vy, vz; // the velocities |
| 123 |
< |
double vx2, vy2, vz2; // the square of the velocities |
| 123 |
> |
// double vx2, vy2, vz2; // the square of the velocities |
| 124 |
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double rx, ry, rz; // the postitions |
| 125 |
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| 126 |
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double ji[3]; // the body frame angular momentum |
| 147 |
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StatWriter* e_out = new StatWriter( entry_plug ); |
| 148 |
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DumpWriter* dump_out = new DumpWriter( entry_plug ); |
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| 150 |
– |
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| 150 |
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Atom** atoms = entry_plug->atoms; |
| 151 |
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DirectionalAtom* dAtom; |
| 152 |
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dt2 = 0.5 * dt; |
| 491 |
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atoms[i]->set_vy( vy ); |
| 492 |
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atoms[i]->set_vz( vz ); |
| 493 |
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|
| 494 |
< |
vx2 = vx * vx; |
| 495 |
< |
vy2 = vy * vy; |
| 496 |
< |
vz2 = vz * vz; |
| 494 |
> |
// vx2 = vx * vx; |
| 495 |
> |
// vy2 = vy * vy; |
| 496 |
> |
// vz2 = vz * vz; |
| 497 |
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|
| 498 |
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if( atoms[i]->isDirectional() ){ |
| 499 |
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