/// Returns a V3D with components on the interval (0, 1], as the version for
/// V3R.
Kernel::V3D getWrappedVector(const Kernel::V3D &vector) {
Kernel::V3D wrappedVector(vector);
for (size_t i = 0; i < 3; ++i) {
if (wrappedVector[i] < 0) {
wrappedVector[i] = fmod(vector[i], 1.0) + 1.0;
} else if (wrappedVector[i] >= 1) {
wrappedVector[i] = fmod(vector[i], 1.0);
}
}
return wrappedVector;
}
/**
* Wraps a V3R to the interval (0, 1]
*
* For certain crystallographic calculations it is necessary to constrain
* fractional coordinates to the unit cell, for example to generate all
* atomic positions in the cell. In this context, the fractional coordinate
* -0.45 is equal to "0.55 of the next cell", so it's transformed to 0.55.
*
* @param vector :: Input vector with arbitrary numbers.
* @return Vector with components on the interval (0, 1]
*/
V3R getWrappedVector(const V3R &vector) {
V3R wrappedVector(vector);
for (size_t i = 0; i < 3; ++i) {
if (wrappedVector[i] < 0) {
wrappedVector[i] +=
(abs(vector[i].numerator() / vector[i].denominator()) + 1);
} else if (wrappedVector[i] >= 1) {
wrappedVector[i] -= (vector[i].numerator() / vector[i].denominator());
}
}
return wrappedVector;
}
/**
* Wraps a V3R to the interval (0, 1]
*
* For certain crystallographic calculations it is necessary to constrain
* fractional coordinates to the unit cell, for example to generate all
* atomic positions in the cell. In this context, the fractional coordinate
* -0.45 is equal to "0.55 of the next cell", so it's transformed to 0.55.
*
* @param vector :: Input vector with arbitrary numbers.
* @return Vector with components on the interval (0, 1]
*/
V3R getWrappedVector(const V3R &vector) {
V3R wrappedVector(vector);
for (size_t i = 0; i < 3; ++i) {
wrappedVector[i] -= (vector[i].numerator() / vector[i].denominator());
if (wrappedVector[i] < 0) {
wrappedVector[i] += 1;
}
}
return wrappedVector;
}
