#include "Molecule.h"
#include "AtomSel.h"
Go to the source code of this file.
Functions | |
void | fpbc_exec_join (Molecule *mol, int first, int last, int fnum, int *compoundmap, int sellen, int *indexlist) |
void | fpbc_exec_join_cpu (Molecule *mol, int first, int last, int fnum, int *compoundmap, int sellen, int *indexlist) |
void | fpbc_exec_wrapcompound (Molecule *mol, int first, int last, int fnum, int *compoundmap, int sellen, int *indexlist, float *weights, AtomSel *csel, float *center, float *massarr) |
void | fpbc_exec_wrapcompound_cpu (Molecule *mol, int first, int last, int fnum, int *compoundmap, int sellen, int *indexlist, float *weights, AtomSel *csel, float *center, float *massarr) |
void | fpbc_exec_wrapatomic (Molecule *mol, int first, int last, int sellen, int *indexlist, float *weights, AtomSel *csel, float *center) |
void | fpbc_exec_wrapatomic_cpu (Molecule *mol, int first, int last, int sellen, int *indexlist, float *weights, AtomSel *csel, float *center) |
void | fpbc_exec_unwrap (Molecule *mol, int first, int last, int sellen, int *indexlist) |
XXX the current implementation can't handle on-the-fly fall-back to CPU, and error handling is quite limited. More... | |
void | fpbc_exec_unwrap_cpu (Molecule *mol, int first, int last, int sellen, int *indexlist) |
void | fpbc_exec_recenter_cpu (Molecule *mol, int first, int last, int csellen, int *cindexlist, int fnum, int *compoundmap, int sellen, int *indexlist, float *weights, AtomSel *csel, float *massarr) |
void | fpbc_exec_recenter (Molecule *mol, int first, int last, int csellen, int *cindexlist, int fnum, int *compoundmap, int sellen, int *indexlist, float *weights, AtomSel *csel, float *massarr) |
|
Definition at line 50 of file FastPBC.C. Referenced by fpbc_exec_join, and fpbc_join. |
|
Definition at line 135 of file FastPBC.C. Referenced by fpbc_exec_join, and fpbc_join. |
|
Definition at line 54 of file FastPBC.C. Referenced by fpbc_recenter. |
|
Definition at line 231 of file FastPBC.C. Referenced by fpbc_exec_recenter, and fpbc_recenter. |
|
XXX the current implementation can't handle on-the-fly fall-back to CPU, and error handling is quite limited.
Definition at line 36 of file FastPBC.C. Referenced by fpbc_unwrap. |
|
Definition at line 185 of file FastPBC.C. Referenced by fpbc_exec_recenter_cpu, fpbc_exec_unwrap, and fpbc_unwrap. |
|
Definition at line 40 of file FastPBC.C. Referenced by fpbc_wrap. |
|
Definition at line 59 of file FastPBC.C. Referenced by fpbc_exec_recenter_cpu, fpbc_exec_wrapatomic, and fpbc_wrap. |
|
Definition at line 45 of file FastPBC.C. Referenced by fpbc_wrap. |
|
Definition at line 87 of file FastPBC.C. Referenced by fpbc_exec_recenter_cpu, fpbc_exec_wrapcompound, and fpbc_wrap. |