version 1.20 | version 1.21 |
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return energy; | return energy; |
} | } |
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double PmeKSpace::compute_energy(float *q_arr, const Lattice &lattice, double ewald, double *virial) { | double PmeKSpace::compute_energy(float *q_arr, const Lattice &lattice, double ewald, double *virial, int useCkLoop) { |
double energy = 0.0; | double energy = 0.0; |
double v0 = 0.; | double v0 = 0.; |
double v1 = 0.; | double v1 = 0.; |
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// if ( 0 ) { // JCP FOR TESTING | // if ( 0 ) { // JCP FOR TESTING |
//This branch is the usual call path. | //This branch is the usual call path. |
#if CMK_SMP && USE_CKLOOP | #if CMK_SMP && USE_CKLOOP |
int useCkLoop = Node::Object()->simParameters->useCkLoop; | if ( useCkLoop ) { |
if(useCkLoop>=CKLOOP_CTRL_PME_KSPACE){ | |
return compute_energy_orthogonal_helper(q_arr, lattice, ewald, virial); | return compute_energy_orthogonal_helper(q_arr, lattice, ewald, virial); |
} | } |
#endif | #endif |