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FastPBC.C File Reference

#include <stdio.h>
#include <math.h>
#include "Measure.h"
#include "FastPBC.h"

Go to the source code of this file.

Functions

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_wrapatomic (Molecule *mol, int first, int last, int sellen, int *indexlist, float *weights, AtomSel *csel, float *center)
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_join (Molecule *mol, int first, int last, int fnum, int *compoundmap, int sellen, int *indexlist)
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)
void fpbc_exec_wrapatomic_cpu (Molecule *mol, int first, int last, int sellen, int *indexlist, float *weights, AtomSel *csel, float *center)
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_join_cpu (Molecule *mol, int first, int last, int fnum, int *compoundmap, int sellen, int *indexlist)
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)

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.

References fpbc_exec_join_cpu.

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.

References Timestep::a_length, Timestep::b_length, Timestep::c_length, DrawMolecule::get_frame, and Timestep::pos.

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.

References fpbc_exec_recenter_cpu.

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.

References fpbc_exec_unwrap_cpu, fpbc_exec_wrapatomic_cpu, and fpbc_exec_wrapcompound_cpu.

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.

References fpbc_exec_unwrap_cpu.

void fpbc_exec_unwrap_cpu (  Molecule *    mol,
int    first,
int    last,
int    sellen,
int *    indexlist
) 
 

Definition at line 185 of file FastPBC.C.

References Timestep::a_length, Timestep::b_length, Timestep::c_length, DrawMolecule::get_frame, and Timestep::pos.

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.

References fpbc_exec_wrapatomic_cpu.

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.

References Timestep::a_length, Timestep::b_length, Timestep::c_length, DrawMolecule::get_frame, measure_center, NULL, and Timestep::pos.

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.

References fpbc_exec_wrapcompound_cpu.

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.

References Timestep::a_length, Timestep::b_length, Timestep::c_length, DrawMolecule::get_frame, measure_center, NULL, and Timestep::pos.

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