//Rotate by a random amount.
void Coordinates::RotateRand
(XYZArray & dest, uint & pStart, uint & pLen,
const uint m, const uint b, const double max)
{
//Rotate (-max, max) radians about a uniformly random vector
//Not uniformly random, but symmetrical wrt detailed balance
RotationMatrix matrix = RotationMatrix::FromAxisAngle(
prngRef.Sym(max), prngRef.PickOnUnitSphere());
XYZ center = comRef.Get(m);
uint stop = 0;
molRef.GetRange(pStart, stop, pLen, m);
//Copy coordinates
CopyRange(dest, pStart, 0, pLen);
boxDimRef.UnwrapPBC(dest, b, center);
//Do rotation
for (uint p = 0; p < pLen; p++) //Rotate each point.
{
dest.Add(p, -center);
dest.Set(p, matrix.Apply(dest.Get(p)));
dest.Add(p, center);
}
boxDimRef.WrapPBC(dest, b);
}
void CutRange_CurrPos(
struct Tracker_Windows *window
){
struct WBlocks *wblock = window->wblock;
if( ! window->wblock->isranged) return;
CopyRange(wblock);
wblock->isranged=true;
ADD_UNDO(Range(
window,
window->wblock,
window->wblock->rangex1,
window->wblock->rangex2,
window->wblock->curr_realline
));
Undo_start_ignoring_undo_operations();{
CutRangedRange(wblock);
}Undo_stop_ignoring_undo_operations();
UpdateAndClearSomeTrackReallinesAndGfxWTracks(
window,
wblock,
wblock->rangex1,
wblock->rangex2
);
window->must_redraw = true;
}
//Translate by a random amount
void Coordinates::TranslateRand
(XYZArray & dest, XYZ & newCOM, uint & pStart, uint & pLen,
const uint m, const uint b, const double max)
{
XYZ shift = prngRef.SymXYZ(max);
uint stop=0;
//Get range.
molRef.GetRange(pStart, stop, pLen, m);
//Copy coordinates
CopyRange(dest, pStart, 0, pLen);
newCOM = comRef.Get(m);
//Add translation
dest.AddAll(shift);
newCOM += shift;
//Finish by rewrapping.
boxDimRef.WrapPBC(dest, b);
newCOM = boxDimRef.WrapPBC(newCOM, b);
}