void colvarvalue::set_random()
{
size_t ic;
switch (this->type()) {
case colvarvalue::type_scalar:
this->real_value = cvm::rand_gaussian();
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
this->rvector_value.x = cvm::rand_gaussian();
this->rvector_value.y = cvm::rand_gaussian();
this->rvector_value.z = cvm::rand_gaussian();
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
this->quaternion_value.q0 = cvm::rand_gaussian();
this->quaternion_value.q1 = cvm::rand_gaussian();
this->quaternion_value.q2 = cvm::rand_gaussian();
this->quaternion_value.q3 = cvm::rand_gaussian();
break;
case colvarvalue::type_vector:
for (ic = 0; ic < this->vector1d_value.size(); ic++) {
this->vector1d_value[ic] = cvm::rand_gaussian();
}
break;
case colvarvalue::type_notset:
default:
undef_op();
break;
}
}
std::string colvarvalue::to_simple_string() const
{
switch (type()) {
case colvarvalue::type_scalar:
return cvm::to_str(real_value, 0, cvm::cv_prec);
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return rvector_value.to_simple_string();
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return quaternion_value.to_simple_string();
break;
case colvarvalue::type_vector:
return vector1d_value.to_simple_string();
break;
case colvarvalue::type_notset:
default:
undef_op();
break;
}
return std::string();
}
int colvarvalue::from_simple_string(std::string const &s)
{
switch (type()) {
case colvarvalue::type_scalar:
return ((std::istringstream(s) >> real_value)
? COLVARS_OK : COLVARS_ERROR);
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return rvector_value.from_simple_string(s);
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return quaternion_value.from_simple_string(s);
break;
case colvarvalue::type_vector:
return vector1d_value.from_simple_string(s);
break;
case colvarvalue::type_notset:
default:
undef_op();
break;
}
return COLVARS_ERROR;
}
void colvarvalue::set_ones(cvm::real assigned_value)
{
size_t ic;
switch (this->type()) {
case colvarvalue::type_scalar:
this->real_value = assigned_value;
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
this->rvector_value.x = assigned_value;
this->rvector_value.y = assigned_value;
this->rvector_value.z = assigned_value;
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
this->quaternion_value.q0 = assigned_value;
this->quaternion_value.q1 = assigned_value;
this->quaternion_value.q2 = assigned_value;
this->quaternion_value.q3 = assigned_value;
break;
case colvarvalue::type_vector:
for (ic = 0; ic < this->vector1d_value.size(); ic++) {
this->vector1d_value[ic] = assigned_value;
}
break;
case colvarvalue::type_notset:
default:
undef_op();
break;
}
}