| version 1.20 | version 1.21 |
|---|
| |
| return energy; | return energy; |
| } | } |
| | |
| 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.; |
| |
| // 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 |