colvarvalue const colvarvalue::get_elem(int const i_begin, int const i_end, Type const vt) const
{
if (vector1d_value.size() > 0) {
cvm::vector1d<cvm::real> const v(vector1d_value.slice(i_begin, i_end));
return colvarvalue(v, vt);
} else {
cvm::error("Error: trying to get an element from a variable that is not a vector.\n");
return colvarvalue(type_notset);
}
}
colvarvalue const colvarvalue::get_elem(int const icv) const
{
if (elem_types.size() > 0) {
return get_elem(elem_indices[icv], elem_indices[icv] + elem_sizes[icv],
elem_types[icv]);
} else {
cvm::error("Error: trying to get a colvarvalue element from a vector colvarvalue that was initialized as a plain array.\n");
return colvarvalue(type_notset);
}
}
colvarvalue operator - (colvarvalue const &x1,
colvarvalue const &x2)
{
colvarvalue::check_types(x1, x2);
switch (x1.value_type) {
case colvarvalue::type_scalar:
return colvarvalue(x1.real_value - x2.real_value);
case colvarvalue::type_3vector:
return colvarvalue(x1.rvector_value - x2.rvector_value);
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return colvarvalue(x1.rvector_value - x2.rvector_value,
colvarvalue::type_unit3vector);
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return colvarvalue(x1.quaternion_value - x2.quaternion_value);
case colvarvalue::type_vector:
return colvarvalue(x1.vector1d_value - x2.vector1d_value, colvarvalue::type_vector);
case colvarvalue::type_notset:
default:
x1.undef_op();
return colvarvalue(colvarvalue::type_notset);
};
}
colvarvalue colvarvalue::dist2_grad(colvarvalue const &x2) const
{
colvarvalue::check_types(*this, x2);
switch (this->value_type) {
case colvarvalue::type_scalar:
return 2.0 * (this->real_value - x2.real_value);
case colvarvalue::type_3vector:
return 2.0 * (this->rvector_value - x2.rvector_value);
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
{
cvm::rvector const &v1 = this->rvector_value;
cvm::rvector const &v2 = x2.rvector_value;
cvm::real const cos_t = v1 * v2;
cvm::real const sin_t = std::sqrt(1.0 - cos_t*cos_t);
return colvarvalue( 2.0 * sin_t *
cvm::rvector((-1.0) * sin_t * v2.x +
cos_t/sin_t * (v1.x - cos_t*v2.x),
(-1.0) * sin_t * v2.y +
cos_t/sin_t * (v1.y - cos_t*v2.y),
(-1.0) * sin_t * v2.z +
cos_t/sin_t * (v1.z - cos_t*v2.z)
),
colvarvalue::type_unit3vectorderiv );
}
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return this->quaternion_value.dist2_grad(x2.quaternion_value);
case colvarvalue::type_vector:
return colvarvalue(2.0 * (this->vector1d_value - x2.vector1d_value), colvarvalue::type_vector);
break;
case colvarvalue::type_notset:
default:
this->undef_op();
return colvarvalue(colvarvalue::type_notset);
};
}
/// Return the midpoint between x1 and x2, optionally weighted by lambda
/// (which must be between 0.0 and 1.0)
colvarvalue const colvarvalue::interpolate(colvarvalue const &x1,
colvarvalue const &x2,
cvm::real const lambda)
{
colvarvalue::check_types(x1, x2);
if ((lambda < 0.0) || (lambda > 1.0)) {
cvm::error("Error: trying to interpolate between two colvarvalues with a "
"lamdba outside [0:1].\n", BUG_ERROR);
}
colvarvalue interp = ((1.0-lambda)*x1 + lambda*x2);
cvm::real const d2 = x1.dist2(x2);
switch (x1.type()) {
case colvarvalue::type_scalar:
case colvarvalue::type_3vector:
case colvarvalue::type_vector:
case colvarvalue::type_unit3vectorderiv:
case colvarvalue::type_quaternionderiv:
return interp;
break;
case colvarvalue::type_unit3vector:
case colvarvalue::type_quaternion:
if (interp.norm()/cvm::sqrt(d2) < 1.0e-6) {
cvm::error("Error: interpolation between "+cvm::to_str(x1)+" and "+
cvm::to_str(x2)+" with lambda = "+cvm::to_str(lambda)+
" is undefined: result = "+cvm::to_str(interp)+"\n",
INPUT_ERROR);
}
interp.apply_constraints();
return interp;
break;
case colvarvalue::type_notset:
default:
x1.undef_op();
break;
}
return colvarvalue(colvarvalue::type_notset);
}
colvarvalue operator / (colvarvalue const &x,
cvm::real const &a)
{
switch (x.value_type) {
case colvarvalue::type_scalar:
return colvarvalue(x.real_value / a);
case colvarvalue::type_3vector:
return colvarvalue(x.rvector_value / a);
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return colvarvalue(x.rvector_value / a,
colvarvalue::type_unit3vector);
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return colvarvalue(x.quaternion_value / a);
case colvarvalue::type_vector:
return colvarvalue(x.vector1d_value / a, colvarvalue::type_vector);
case colvarvalue::type_notset:
default:
x.undef_op();
return colvarvalue(colvarvalue::type_notset);
}
}
colvarvalue colvar::distance_dir::dist2_rgrad(colvarvalue const &x1,
colvarvalue const &x2) const
{
return colvarvalue((x2.rvector_value - x1.rvector_value), colvarvalue::type_unit3vectorderiv);
}
