#include <PmeSolver.h>
Public Member Functions | |
| PmePencilXYZ_SDAG_CODE | PmePencilXYZ () |
| PmePencilXYZ (CkMigrateMessage *m) | |
| virtual | ~PmePencilXYZ () |
| void | skip () |
Protected Member Functions | |
| virtual void | backwardDone () |
| void | submitReductions () |
Protected Attributes | |
| PmeGrid | pmeGrid |
| bool | doEnergy |
| bool | doVirial |
| FFTCompute * | fftCompute |
| PmeKSpaceCompute * | pmeKSpaceCompute |
| Lattice | lattice |
| int | numStrayAtoms |
Definition at line 131 of file PmeSolver.h.
| PmePencilXYZ::PmePencilXYZ | ( | ) |
Definition at line 18 of file PmeSolver.C.
References doEnergy, doVirial, fftCompute, ReductionMgr::Object(), pmeKSpaceCompute, REDUCTIONS_BASIC, and ReductionMgr::willSubmit().
00018 { 00019 __sdag_init(); 00020 setMigratable(false); 00021 fftCompute = NULL; 00022 pmeKSpaceCompute = NULL; 00023 reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); 00024 doEnergy = false; 00025 doVirial = false; 00026 }
| PmePencilXYZ::PmePencilXYZ | ( | CkMigrateMessage * | m | ) |
Definition at line 28 of file PmeSolver.C.
References NAMD_bug().
00028 { 00029 NAMD_bug("PmePencilXYZ cannot be migrated"); 00030 //__sdag_init(); 00031 // setMigratable(false); 00032 // fftCompute = NULL; 00033 // pmeKSpaceCompute = NULL; 00034 // reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); 00035 }
| PmePencilXYZ::~PmePencilXYZ | ( | ) | [virtual] |
Definition at line 37 of file PmeSolver.C.
References fftCompute, and pmeKSpaceCompute.
00037 { 00038 if (fftCompute != NULL) delete fftCompute; 00039 if (pmeKSpaceCompute != NULL) delete pmeKSpaceCompute; 00040 delete reduction; 00041 }
| void PmePencilXYZ::backwardDone | ( | ) | [protected, virtual] |
Definition at line 67 of file PmeSolver.C.
References NAMD_bug().
00067 { 00068 NAMD_bug("PmePencilXYZ::backwardDone(), base class method called"); 00069 }
| void PmePencilXYZ::skip | ( | ) |
Definition at line 91 of file PmeSolver.C.
References SubmitReduction::submit().
00091 { 00092 reduction->submit(); 00093 }
| void PmePencilXYZ::submitReductions | ( | ) | [protected] |
Definition at line 71 of file PmeSolver.C.
References PmeKSpaceCompute::getEnergy(), PmeKSpaceCompute::getVirial(), SubmitReduction::item(), NAMD_bug(), numStrayAtoms, pmeKSpaceCompute, REDUCTION_ELECT_ENERGY_SLOW, REDUCTION_STRAY_CHARGE_ERRORS, and SubmitReduction::submit().
00071 { 00072 if (pmeKSpaceCompute == NULL) 00073 NAMD_bug("PmePencilXYZ::submitReductions, pmeKSpaceCompute not initialized"); 00074 double virial[9]; 00075 double energy = pmeKSpaceCompute->getEnergy(); 00076 pmeKSpaceCompute->getVirial(virial); 00077 reduction->item(REDUCTION_ELECT_ENERGY_SLOW) += energy; 00078 reduction->item(REDUCTION_VIRIAL_SLOW_XX) += virial[0]; 00079 reduction->item(REDUCTION_VIRIAL_SLOW_XY) += virial[1]; 00080 reduction->item(REDUCTION_VIRIAL_SLOW_XZ) += virial[2]; 00081 reduction->item(REDUCTION_VIRIAL_SLOW_YX) += virial[3]; 00082 reduction->item(REDUCTION_VIRIAL_SLOW_YY) += virial[4]; 00083 reduction->item(REDUCTION_VIRIAL_SLOW_YZ) += virial[5]; 00084 reduction->item(REDUCTION_VIRIAL_SLOW_ZX) += virial[6]; 00085 reduction->item(REDUCTION_VIRIAL_SLOW_ZY) += virial[7]; 00086 reduction->item(REDUCTION_VIRIAL_SLOW_ZZ) += virial[8]; 00087 reduction->item(REDUCTION_STRAY_CHARGE_ERRORS) += numStrayAtoms; 00088 reduction->submit(); 00089 }
bool PmePencilXYZ::doEnergy [protected] |
bool PmePencilXYZ::doVirial [protected] |
FFTCompute* PmePencilXYZ::fftCompute [protected] |
Lattice PmePencilXYZ::lattice [protected] |
Definition at line 143 of file PmeSolver.h.
int PmePencilXYZ::numStrayAtoms [protected] |
PmeGrid PmePencilXYZ::pmeGrid [protected] |
Definition at line 139 of file PmeSolver.h.
PmeKSpaceCompute* PmePencilXYZ::pmeKSpaceCompute [protected] |
Definition at line 142 of file PmeSolver.h.
Referenced by PmePencilXYZ(), submitReductions(), and ~PmePencilXYZ().
1.4.7