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FastPBC.h File Reference

#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)

Function Documentation

void fpbc_exec_join ( Molecule * mol,

int first,

int last,

int fnum,

int * compoundmap,

int sellen,

int * indexlist

)

Definition at line 50 of file FastPBC.C.
Referenced by fpbc_exec_join, and fpbc_join.

void fpbc_exec_join_cpu ( Molecule * mol,

int first,

int last,

int fnum,

int * compoundmap,

int sellen,

int * indexlist

)

Definition at line 135 of file FastPBC.C.
Referenced by fpbc_exec_join, and fpbc_join.

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 54 of file FastPBC.C.
Referenced by fpbc_recenter.

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

)

Definition at line 231 of file FastPBC.C.
Referenced by fpbc_exec_recenter, and fpbc_recenter.

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.

Definition at line 36 of file FastPBC.C.
Referenced by fpbc_unwrap.

void fpbc_exec_unwrap_cpu ( Molecule * mol,

int first,

int last,

int sellen,

int * indexlist

)

Definition at line 185 of file FastPBC.C.
Referenced by fpbc_exec_recenter_cpu, fpbc_exec_unwrap, and fpbc_unwrap.

void fpbc_exec_wrapatomic ( Molecule * mol,

int first,

int last,

int sellen,

int * indexlist,

float * weights,

AtomSel * csel,

float * center

)

Definition at line 40 of file FastPBC.C.
Referenced by fpbc_wrap.

void fpbc_exec_wrapatomic_cpu ( Molecule * mol,

int first,

int last,

int sellen,

int * indexlist,

float * weights,

AtomSel * csel,

float * center

)

Definition at line 59 of file FastPBC.C.
Referenced by fpbc_exec_recenter_cpu, fpbc_exec_wrapatomic, and fpbc_wrap.

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

)

Definition at line 45 of file FastPBC.C.
Referenced by fpbc_wrap.

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

)

Definition at line 87 of file FastPBC.C.
Referenced by fpbc_exec_recenter_cpu, fpbc_exec_wrapcompound, and fpbc_wrap.

Generated on Thu Apr 18 02:46:03 2024 for VMD (current) by

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)