lammps/lib/colvars/colvarvalue.cpp

951 lines
26 KiB
C++

// -*- c++ -*-
// This file is part of the Collective Variables module (Colvars).
// The original version of Colvars and its updates are located at:
// https://github.com/colvars/colvars
// Please update all Colvars source files before making any changes.
// If you wish to distribute your changes, please submit them to the
// Colvars repository at GitHub.
#include <vector>
#include <sstream>
#include <iostream>
#include "colvarmodule.h"
#include "colvarvalue.h"
std::string const colvarvalue::type_desc(Type t)
{
switch (t) {
case colvarvalue::type_scalar:
return "scalar number"; break;
case colvarvalue::type_3vector:
return "3-dimensional vector"; break;
case colvarvalue::type_unit3vector:
return "3-dimensional unit vector"; break;
case colvarvalue::type_unit3vectorderiv:
return "derivative of a 3-dimensional unit vector"; break;
case colvarvalue::type_quaternion:
return "4-dimensional unit quaternion"; break;
case colvarvalue::type_quaternionderiv:
return "4-dimensional tangent vector"; break;
case colvarvalue::type_vector:
return "n-dimensional vector"; break;
case colvarvalue::type_notset:
// fallthrough
default:
return "not set"; break;
}
}
std::string const colvarvalue::type_keyword(Type t)
{
switch (t) {
case colvarvalue::type_notset:
default:
return "not_set"; break;
case colvarvalue::type_scalar:
return "scalar"; break;
case colvarvalue::type_3vector:
return "vector3"; break;
case colvarvalue::type_unit3vector:
return "unit_vector3"; break;
case colvarvalue::type_unit3vectorderiv:
return ""; break;
case colvarvalue::type_quaternion:
return "unit_quaternion"; break;
case colvarvalue::type_quaternionderiv:
return ""; break;
case colvarvalue::type_vector:
return "vector"; break;
}
}
size_t colvarvalue::num_df(Type t)
{
switch (t) {
case colvarvalue::type_notset:
default:
return 0; break;
case colvarvalue::type_scalar:
return 1; break;
case colvarvalue::type_3vector:
return 3; break;
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return 2; break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return 3; break;
case colvarvalue::type_vector:
// the size of a vector is unknown without its object
return 0; break;
}
}
size_t colvarvalue::num_dimensions(Type t)
{
switch (t) {
case colvarvalue::type_notset:
default:
return 0; break;
case colvarvalue::type_scalar:
return 1; break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return 3; break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return 4; break;
case colvarvalue::type_vector:
// the size of a vector is unknown without its object
return 0; break;
}
}
void colvarvalue::reset()
{
switch (value_type) {
case colvarvalue::type_scalar:
real_value = 0.0;
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
rvector_value.reset();
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
quaternion_value.reset();
break;
case colvarvalue::type_vector:
vector1d_value.reset();
break;
case colvarvalue::type_notset:
default:
break;
}
}
void colvarvalue::apply_constraints()
{
switch (value_type) {
case colvarvalue::type_scalar:
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vectorderiv:
case colvarvalue::type_quaternionderiv:
break;
case colvarvalue::type_unit3vector:
rvector_value /= std::sqrt(rvector_value.norm2());
break;
case colvarvalue::type_quaternion:
quaternion_value /= std::sqrt(quaternion_value.norm2());
break;
case colvarvalue::type_vector:
if (elem_types.size() > 0) {
// if we have information about non-scalar types, use it
size_t i;
for (i = 0; i < elem_types.size(); i++) {
if (elem_sizes[i] == 1) continue; // TODO this can be optimized further
colvarvalue cvtmp(vector1d_value.slice(elem_indices[i],
elem_indices[i] + elem_sizes[i]), elem_types[i]);
cvtmp.apply_constraints();
set_elem(i, cvtmp);
}
}
break;
case colvarvalue::type_notset:
default:
break;
}
}
void colvarvalue::type(Type const &vti)
{
if (vti != value_type) {
// reset the value based on the previous type
reset();
if ((value_type == type_vector) && (vti != type_vector)) {
vector1d_value.clear();
}
value_type = vti;
}
}
void colvarvalue::type(colvarvalue const &x)
{
if (x.type() != value_type) {
// reset the value based on the previous type
reset();
if (value_type == type_vector) {
vector1d_value.clear();
}
value_type = x.type();
}
if (x.type() == type_vector) {
vector1d_value.resize(x.vector1d_value.size());
}
}
void colvarvalue::is_derivative()
{
switch (value_type) {
case colvarvalue::type_scalar:
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vectorderiv:
case colvarvalue::type_quaternionderiv:
break;
case colvarvalue::type_unit3vector:
type(colvarvalue::type_unit3vectorderiv);
break;
case colvarvalue::type_quaternion:
type(colvarvalue::type_quaternionderiv);
break;
case colvarvalue::type_vector:
// TODO
break;
case colvarvalue::type_notset:
default:
break;
}
}
colvarvalue::colvarvalue(colvarvalue const &x)
: value_type(x.type())
{
switch (x.type()) {
case type_scalar:
real_value = x.real_value;
break;
case type_3vector:
case type_unit3vector:
case type_unit3vectorderiv:
rvector_value = x.rvector_value;
break;
case type_quaternion:
case type_quaternionderiv:
quaternion_value = x.quaternion_value;
break;
case type_vector:
vector1d_value = x.vector1d_value;
elem_types = x.elem_types;
elem_indices = x.elem_indices;
elem_sizes = x.elem_sizes;
case type_notset:
default:
break;
}
}
colvarvalue::colvarvalue(cvm::vector1d<cvm::real> const &v, Type vti)
{
if ((vti != type_vector) && (v.size() != num_dimensions(vti))) {
cvm::error("Error: trying to initialize a variable of type \""+type_desc(vti)+
"\" using a vector of size "+cvm::to_str(v.size())+
".\n");
value_type = type_notset;
} else {
value_type = vti;
switch (vti) {
case type_scalar:
real_value = v[0];
break;
case type_3vector:
case type_unit3vector:
case type_unit3vectorderiv:
rvector_value = cvm::rvector(v);
break;
case type_quaternion:
case type_quaternionderiv:
quaternion_value = cvm::quaternion(v);
break;
case type_vector:
vector1d_value = v;
break;
case type_notset:
default:
break;
}
}
}
void colvarvalue::add_elem(colvarvalue const &x)
{
if (this->value_type != type_vector) {
cvm::error("Error: trying to set an element for a variable that is not set to be a vector.\n");
return;
}
size_t const n = vector1d_value.size();
size_t const nd = num_dimensions(x.value_type);
elem_types.push_back(x.value_type);
elem_indices.push_back(n);
elem_sizes.push_back(nd);
vector1d_value.resize(n + nd);
set_elem(n, x);
}
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);
}
}
void colvarvalue::set_elem(int const i_begin, int const i_end, colvarvalue const &x)
{
if (vector1d_value.size() > 0) {
vector1d_value.sliceassign(i_begin, i_end, x.as_vector());
} else {
cvm::error("Error: trying to set an element for a variable that is not a vector.\n");
}
}
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);
}
}
void colvarvalue::set_elem(int const icv, colvarvalue const &x)
{
if (elem_types.size() > 0) {
check_types_assign(elem_types[icv], x.value_type);
set_elem(elem_indices[icv], elem_indices[icv] + elem_sizes[icv], x);
} else {
cvm::error("Error: trying to set a colvarvalue element for a colvarvalue that was initialized as a plain array.\n");
}
}
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;
}
}
void colvarvalue::undef_op() const
{
cvm::error("Error: Undefined operation on a colvar of type \""+
type_desc(this->type())+"\".\n");
}
// binary operations between two colvarvalues
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 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);
};
}
// binary operations with real numbers
colvarvalue operator * (cvm::real const &a,
colvarvalue const &x)
{
switch (x.value_type) {
case colvarvalue::type_scalar:
return colvarvalue(a * x.real_value);
case colvarvalue::type_3vector:
return colvarvalue(a * x.rvector_value);
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return colvarvalue(a * x.rvector_value,
colvarvalue::type_unit3vector);
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return colvarvalue(a * x.quaternion_value);
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 operator * (colvarvalue const &x,
cvm::real const &a)
{
return a * x;
}
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);
}
}
// inner product between two colvarvalues
cvm::real operator * (colvarvalue const &x1,
colvarvalue const &x2)
{
colvarvalue::check_types(x1, x2);
switch (x1.value_type) {
case colvarvalue::type_scalar:
return (x1.real_value * x2.real_value);
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return (x1.rvector_value * x2.rvector_value);
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
// the "*" product is the quaternion product, here the inner
// member function is used instead
return (x1.quaternion_value.inner(x2.quaternion_value));
case colvarvalue::type_vector:
return (x1.vector1d_value * x2.vector1d_value);
case colvarvalue::type_notset:
default:
x1.undef_op();
return 0.0;
};
}
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()/std::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);
}
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;
}
std::ostream & operator << (std::ostream &os, colvarvalue const &x)
{
switch (x.type()) {
case colvarvalue::type_scalar:
os << x.real_value;
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
os << x.rvector_value;
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
os << x.quaternion_value;
break;
case colvarvalue::type_vector:
os << x.vector1d_value;
break;
case colvarvalue::type_notset:
default:
os << "not set";
break;
}
return os;
}
std::ostream & operator << (std::ostream &os, std::vector<colvarvalue> const &v)
{
size_t i;
for (i = 0; i < v.size(); i++) {
os << v[i];
}
return os;
}
std::istream & operator >> (std::istream &is, colvarvalue &x)
{
if (x.type() == colvarvalue::type_notset) {
cvm::error("Trying to read from a stream a colvarvalue, "
"which has not yet been assigned a data type.\n");
return is;
}
switch (x.type()) {
case colvarvalue::type_scalar:
is >> x.real_value;
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vectorderiv:
is >> x.rvector_value;
break;
case colvarvalue::type_unit3vector:
is >> x.rvector_value;
x.apply_constraints();
break;
case colvarvalue::type_quaternion:
is >> x.quaternion_value;
x.apply_constraints();
break;
case colvarvalue::type_quaternionderiv:
is >> x.quaternion_value;
break;
case colvarvalue::type_vector:
is >> x.vector1d_value;
break;
case colvarvalue::type_notset:
default:
x.undef_op();
}
return is;
}
size_t colvarvalue::output_width(size_t const &real_width) const
{
switch (this->value_type) {
case colvarvalue::type_scalar:
return real_width;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
return cvm::rvector::output_width(real_width);
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
return cvm::quaternion::output_width(real_width);
case colvarvalue::type_vector:
// note how this depends on the vector's size
return vector1d_value.output_width(real_width);
case colvarvalue::type_notset:
default:
return 0;
}
}
void colvarvalue::inner_opt(colvarvalue const &x,
std::vector<colvarvalue>::iterator &xv,
std::vector<colvarvalue>::iterator const &xv_end,
std::vector<cvm::real>::iterator &result)
{
// doing type check only once, here
colvarvalue::check_types(x, *xv);
std::vector<colvarvalue>::iterator &xvi = xv;
std::vector<cvm::real>::iterator &ii = result;
switch (x.value_type) {
case colvarvalue::type_scalar:
while (xvi != xv_end) {
*(ii++) += (xvi++)->real_value * x.real_value;
}
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
while (xvi != xv_end) {
*(ii++) += (xvi++)->rvector_value * x.rvector_value;
}
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
while (xvi != xv_end) {
*(ii++) += ((xvi++)->quaternion_value).cosine(x.quaternion_value);
}
break;
case colvarvalue::type_vector:
while (xvi != xv_end) {
*(ii++) += (xvi++)->vector1d_value * x.vector1d_value;
}
break;
default:
x.undef_op();
};
}
void colvarvalue::inner_opt(colvarvalue const &x,
std::list<colvarvalue>::iterator &xv,
std::list<colvarvalue>::iterator const &xv_end,
std::vector<cvm::real>::iterator &result)
{
// doing type check only once, here
colvarvalue::check_types(x, *xv);
std::list<colvarvalue>::iterator &xvi = xv;
std::vector<cvm::real>::iterator &ii = result;
switch (x.value_type) {
case colvarvalue::type_scalar:
while (xvi != xv_end) {
*(ii++) += (xvi++)->real_value * x.real_value;
}
break;
case colvarvalue::type_3vector:
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
while (xvi != xv_end) {
*(ii++) += (xvi++)->rvector_value * x.rvector_value;
}
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
while (xvi != xv_end) {
*(ii++) += ((xvi++)->quaternion_value).cosine(x.quaternion_value);
}
break;
case colvarvalue::type_vector:
while (xvi != xv_end) {
*(ii++) += (xvi++)->vector1d_value * x.vector1d_value;
}
break;
default:
x.undef_op();
};
}
void colvarvalue::p2leg_opt(colvarvalue const &x,
std::vector<colvarvalue>::iterator &xv,
std::vector<colvarvalue>::iterator const &xv_end,
std::vector<cvm::real>::iterator &result)
{
// doing type check only once, here
colvarvalue::check_types(x, *xv);
std::vector<colvarvalue>::iterator &xvi = xv;
std::vector<cvm::real>::iterator &ii = result;
switch (x.value_type) {
case colvarvalue::type_scalar:
cvm::error("Error: cannot calculate Legendre polynomials "
"for scalar variables.\n");
return;
break;
case colvarvalue::type_3vector:
while (xvi != xv_end) {
cvm::real const cosine =
((xvi)->rvector_value * x.rvector_value) /
((xvi)->rvector_value.norm() * x.rvector_value.norm());
xvi++;
*(ii++) += 1.5*cosine*cosine - 0.5;
}
break;
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
while (xvi != xv_end) {
cvm::real const cosine = (xvi++)->rvector_value * x.rvector_value;
*(ii++) += 1.5*cosine*cosine - 0.5;
}
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
while (xvi != xv_end) {
cvm::real const cosine = (xvi++)->quaternion_value.cosine(x.quaternion_value);
*(ii++) += 1.5*cosine*cosine - 0.5;
}
break;
case colvarvalue::type_vector:
while (xvi != xv_end) {
cvm::real const cosine =
((xvi)->vector1d_value * x.vector1d_value) /
((xvi)->vector1d_value.norm() * x.rvector_value.norm());
xvi++;
*(ii++) += 1.5*cosine*cosine - 0.5;
}
break;
default:
x.undef_op();
};
}
void colvarvalue::p2leg_opt(colvarvalue const &x,
std::list<colvarvalue>::iterator &xv,
std::list<colvarvalue>::iterator const &xv_end,
std::vector<cvm::real>::iterator &result)
{
// doing type check only once, here
colvarvalue::check_types(x, *xv);
std::list<colvarvalue>::iterator &xvi = xv;
std::vector<cvm::real>::iterator &ii = result;
switch (x.value_type) {
case colvarvalue::type_scalar:
cvm::error("Error: cannot calculate Legendre polynomials "
"for scalar variables.\n");
break;
case colvarvalue::type_3vector:
while (xvi != xv_end) {
cvm::real const cosine =
((xvi)->rvector_value * x.rvector_value) /
((xvi)->rvector_value.norm() * x.rvector_value.norm());
xvi++;
*(ii++) += 1.5*cosine*cosine - 0.5;
}
break;
case colvarvalue::type_unit3vector:
case colvarvalue::type_unit3vectorderiv:
while (xvi != xv_end) {
cvm::real const cosine = (xvi++)->rvector_value * x.rvector_value;
*(ii++) += 1.5*cosine*cosine - 0.5;
}
break;
case colvarvalue::type_quaternion:
case colvarvalue::type_quaternionderiv:
while (xvi != xv_end) {
cvm::real const cosine = (xvi++)->quaternion_value.cosine(x.quaternion_value);
*(ii++) += 1.5*cosine*cosine - 0.5;
}
break;
default:
x.undef_op();
};
}