#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/real.h"
-#define XX 0 /* Defines for indexing in */
-#define YY 1 /* vectors */
-#define ZZ 2
-#define DIM 3 /* Dimension of vectors */
+#define XX 0 /* Defines for indexing in */
+#define YY 1 /* vectors */
+#define ZZ 2
+#define DIM 3 /* Dimension of vectors */
-typedef real rvec[DIM];
+typedef real rvec[DIM];
-typedef double dvec[DIM];
+typedef double dvec[DIM];
-typedef real matrix[DIM][DIM];
+typedef real matrix[DIM][DIM];
-typedef real tensor[DIM][DIM];
+typedef real tensor[DIM][DIM];
-typedef int ivec[DIM];
+typedef int ivec[DIM];
namespace gmx
{
*
* \inpublicapi
*/
-template <typename ValueType>
+template<typename ValueType>
class BasicVector
{
- public:
- //! Underlying raw C array type (rvec/dvec/ivec).
- using RawArray = ValueType[DIM];
-
- // The code here assumes ValueType has been deduced as a data type like int
- // and not a pointer like int*. If there is a use case for a 3-element array
- // of pointers, the implementation will be different enough that the whole
- // template class should have a separate partial specialization. We try to avoid
- // accidental matching to pointers, but this assertion is a no-cost extra check.
- static_assert(!std::is_pointer < std::remove_cv_t < ValueType>>::value,
- "BasicVector value type must not be a pointer.");
-
- //! Constructs default (uninitialized) vector.
- BasicVector() {}
- //! Constructs a vector from given values.
- BasicVector(ValueType x, ValueType y, ValueType z) : x_ {x, y, z}
- {}
- /*! \brief
- * Constructs a vector from given values.
- *
- * This constructor is not explicit to support implicit conversions
- * that allow, e.g., calling `std::vector<RVec>:``:push_back()` directly
- * with an `rvec` parameter.
- */
- BasicVector(const RawArray x) : x_ {x[XX], x[YY], x[ZZ]}
- {}
- //! Default copy constructor.
- BasicVector(const BasicVector &src) = default;
- //! Default copy assignment operator.
- BasicVector &operator=(const BasicVector &v) = default;
- //! Default move constructor.
- BasicVector(BasicVector &&src) noexcept = default;
- //! Default move assignment operator.
- BasicVector &operator=(BasicVector &&v) noexcept = default;
- //! Indexing operator to make the class work as the raw array.
- ValueType &operator[](int i) { return x_[i]; }
- //! Indexing operator to make the class work as the raw array.
- ValueType operator[](int i) const { return x_[i]; }
- //! Allow inplace addition for BasicVector
- BasicVector<ValueType> &operator+=(const BasicVector<ValueType> &right)
- {
- return *this = *this + right;
- }
- //! Allow inplace subtraction for BasicVector
- BasicVector<ValueType> &operator-=(const BasicVector<ValueType> &right)
- {
- return *this = *this - right;
- }
- //! Allow vector addition
- BasicVector<ValueType> operator+(const BasicVector<ValueType> &right) const
- {
- return {x_[0] + right[0], x_[1] + right[1], x_[2] + right[2]};
- }
- //! Allow vector subtraction
- BasicVector<ValueType> operator-(const BasicVector<ValueType> &right) const
- {
- return {x_[0] - right[0], x_[1] - right[1], x_[2] - right[2]};
- }
- //! Allow vector scalar division
- BasicVector<ValueType> operator/(const ValueType &right) const
- {
- GMX_ASSERT(right != 0, "Cannot divide by zero");
-
- return *this*(1/right);
- }
- //! Scale vector by a scalar
- BasicVector<ValueType> &operator*=(const ValueType &right)
- {
- x_[0] *= right;
- x_[1] *= right;
- x_[2] *= right;
-
- return *this;
- }
- //! Divide vector by a scalar
- BasicVector<ValueType> &operator/=(const ValueType &right)
- {
- GMX_ASSERT(right != 0, "Cannot divide by zero");
-
- return *this *= 1/right;
- }
- //! Return dot product
- ValueType dot(const BasicVector<ValueType> &right) const
- {
- return x_[0]*right[0] + x_[1]*right[1] + x_[2]*right[2];
- }
-
- //! Allow vector vector multiplication (cross product)
- BasicVector<ValueType> cross(const BasicVector<ValueType> &right) const
- {
- return {
- x_[YY]*right.x_[ZZ]-x_[ZZ]*right.x_[YY],
- x_[ZZ]*right.x_[XX]-x_[XX]*right.x_[ZZ],
- x_[XX]*right.x_[YY]-x_[YY]*right.x_[XX]
- };
- }
-
- //! Return normalized to unit vector
- BasicVector<ValueType> unitVector() const
- {
- const ValueType vectorNorm = norm();
- GMX_ASSERT(vectorNorm != 0, "unitVector() should not be called with a zero vector");
-
- return *this/vectorNorm;
- }
-
- //! Length^2 of vector
- ValueType norm2() const
- {
- return dot(*this);
- }
-
- //! Norm or length of vector
- ValueType norm() const
- {
- return std::sqrt(norm2());
- }
-
- //! cast to RVec
- BasicVector<real> toRVec() const
- {
- return {real(x_[0]), real(x_[1]), real(x_[2])};
- }
-
- //! cast to IVec
- BasicVector<int> toIVec() const
- {
- return { static_cast<int>(x_[0]), static_cast<int>(x_[1]), static_cast<int>(x_[2]) };
- }
-
- //! cast to DVec
- BasicVector<double> toDVec() const
- {
- return {double(x_[0]), double(x_[1]), double(x_[2])};
- }
-
- //! Converts to a raw C array where implicit conversion does not work.
- RawArray &as_vec() { return x_; }
- //! Converts to a raw C array where implicit conversion does not work.
- const RawArray &as_vec() const { return x_; }
- //! Makes BasicVector usable in contexts where a raw C array is expected.
- operator RawArray &() { return x_; }
- //! Makes BasicVector usable in contexts where a raw C array is expected.
- operator const RawArray &() const { return x_; }
- private:
- RawArray x_;
+public:
+ //! Underlying raw C array type (rvec/dvec/ivec).
+ using RawArray = ValueType[DIM];
+
+ // The code here assumes ValueType has been deduced as a data type like int
+ // and not a pointer like int*. If there is a use case for a 3-element array
+ // of pointers, the implementation will be different enough that the whole
+ // template class should have a separate partial specialization. We try to avoid
+ // accidental matching to pointers, but this assertion is a no-cost extra check.
+ static_assert(!std::is_pointer<std::remove_cv_t<ValueType>>::value,
+ "BasicVector value type must not be a pointer.");
+
+ //! Constructs default (uninitialized) vector.
+ BasicVector() {}
+ //! Constructs a vector from given values.
+ BasicVector(ValueType x, ValueType y, ValueType z) : x_{ x, y, z } {}
+ /*! \brief
+ * Constructs a vector from given values.
+ *
+ * This constructor is not explicit to support implicit conversions
+ * that allow, e.g., calling `std::vector<RVec>:``:push_back()` directly
+ * with an `rvec` parameter.
+ */
+ BasicVector(const RawArray x) : x_{ x[XX], x[YY], x[ZZ] } {}
+ //! Default copy constructor.
+ BasicVector(const BasicVector& src) = default;
+ //! Default copy assignment operator.
+ BasicVector& operator=(const BasicVector& v) = default;
+ //! Default move constructor.
+ BasicVector(BasicVector&& src) noexcept = default;
+ //! Default move assignment operator.
+ BasicVector& operator=(BasicVector&& v) noexcept = default;
+ //! Indexing operator to make the class work as the raw array.
+ ValueType& operator[](int i) { return x_[i]; }
+ //! Indexing operator to make the class work as the raw array.
+ ValueType operator[](int i) const { return x_[i]; }
+ //! Allow inplace addition for BasicVector
+ BasicVector<ValueType>& operator+=(const BasicVector<ValueType>& right)
+ {
+ return *this = *this + right;
+ }
+ //! Allow inplace subtraction for BasicVector
+ BasicVector<ValueType>& operator-=(const BasicVector<ValueType>& right)
+ {
+ return *this = *this - right;
+ }
+ //! Allow vector addition
+ BasicVector<ValueType> operator+(const BasicVector<ValueType>& right) const
+ {
+ return { x_[0] + right[0], x_[1] + right[1], x_[2] + right[2] };
+ }
+ //! Allow vector subtraction
+ BasicVector<ValueType> operator-(const BasicVector<ValueType>& right) const
+ {
+ return { x_[0] - right[0], x_[1] - right[1], x_[2] - right[2] };
+ }
+ //! Allow vector scalar division
+ BasicVector<ValueType> operator/(const ValueType& right) const
+ {
+ GMX_ASSERT(right != 0, "Cannot divide by zero");
+
+ return *this * (1 / right);
+ }
+ //! Scale vector by a scalar
+ BasicVector<ValueType>& operator*=(const ValueType& right)
+ {
+ x_[0] *= right;
+ x_[1] *= right;
+ x_[2] *= right;
+
+ return *this;
+ }
+ //! Divide vector by a scalar
+ BasicVector<ValueType>& operator/=(const ValueType& right)
+ {
+ GMX_ASSERT(right != 0, "Cannot divide by zero");
+
+ return *this *= 1 / right;
+ }
+ //! Return dot product
+ ValueType dot(const BasicVector<ValueType>& right) const
+ {
+ return x_[0] * right[0] + x_[1] * right[1] + x_[2] * right[2];
+ }
+
+ //! Allow vector vector multiplication (cross product)
+ BasicVector<ValueType> cross(const BasicVector<ValueType>& right) const
+ {
+ return { x_[YY] * right.x_[ZZ] - x_[ZZ] * right.x_[YY],
+ x_[ZZ] * right.x_[XX] - x_[XX] * right.x_[ZZ],
+ x_[XX] * right.x_[YY] - x_[YY] * right.x_[XX] };
+ }
+
+ //! Return normalized to unit vector
+ BasicVector<ValueType> unitVector() const
+ {
+ const ValueType vectorNorm = norm();
+ GMX_ASSERT(vectorNorm != 0, "unitVector() should not be called with a zero vector");
+
+ return *this / vectorNorm;
+ }
+
+ //! Length^2 of vector
+ ValueType norm2() const { return dot(*this); }
+
+ //! Norm or length of vector
+ ValueType norm() const { return std::sqrt(norm2()); }
+
+ //! cast to RVec
+ BasicVector<real> toRVec() const { return { real(x_[0]), real(x_[1]), real(x_[2]) }; }
+
+ //! cast to IVec
+ BasicVector<int> toIVec() const
+ {
+ return { static_cast<int>(x_[0]), static_cast<int>(x_[1]), static_cast<int>(x_[2]) };
+ }
+
+ //! cast to DVec
+ BasicVector<double> toDVec() const { return { double(x_[0]), double(x_[1]), double(x_[2]) }; }
+
+ //! Converts to a raw C array where implicit conversion does not work.
+ RawArray& as_vec() { return x_; }
+ //! Converts to a raw C array where implicit conversion does not work.
+ const RawArray& as_vec() const { return x_; }
+ //! Makes BasicVector usable in contexts where a raw C array is expected.
+ operator RawArray&() { return x_; }
+ //! Makes BasicVector usable in contexts where a raw C array is expected.
+ operator const RawArray&() const { return x_; }
+
+private:
+ RawArray x_;
};
//! Allow vector scalar multiplication
template<typename ValueType>
-BasicVector<ValueType> operator*(const BasicVector<ValueType> &basicVector,
- const ValueType &scalar)
+BasicVector<ValueType> operator*(const BasicVector<ValueType>& basicVector, const ValueType& scalar)
{
- return {
- basicVector[0]*scalar, basicVector[1]*scalar, basicVector[2]*scalar
- };
+ return { basicVector[0] * scalar, basicVector[1] * scalar, basicVector[2] * scalar };
}
//! Allow scalar vector multiplication
template<typename ValueType>
-BasicVector<ValueType> operator*(const ValueType &scalar,
- const BasicVector<ValueType> &basicVector)
+BasicVector<ValueType> operator*(const ValueType& scalar, const BasicVector<ValueType>& basicVector)
{
- return {
- scalar*basicVector[0], scalar*basicVector[1], scalar*basicVector[2]
- };
+ return { scalar * basicVector[0], scalar * basicVector[1], scalar * basicVector[2] };
}
/*! \brief
* unitv for gmx::BasicVector
*/
-template <typename VectorType> static inline
-VectorType unitVector(const VectorType &v)
+template<typename VectorType>
+static inline VectorType unitVector(const VectorType& v)
{
return v.unitVector();
}
/*! \brief
* norm for gmx::BasicVector
*/
-template <typename ValueType> static inline
-ValueType norm(BasicVector<ValueType> v)
+template<typename ValueType>
+static inline ValueType norm(BasicVector<ValueType> v)
{
return v.norm();
}
/*! \brief
* Square of the vector norm for gmx::BasicVector
*/
-template <typename ValueType> static inline
-ValueType norm2(BasicVector<ValueType> v)
+template<typename ValueType>
+static inline ValueType norm2(BasicVector<ValueType> v)
{
return v.norm2();
}
/*! \brief
* cross product for gmx::BasicVector
*/
-template <typename VectorType> static inline
-VectorType cross(const VectorType &a, const VectorType &b)
+template<typename VectorType>
+static inline VectorType cross(const VectorType& a, const VectorType& b)
{
return a.cross(b);
}
/*! \brief
* dot product for gmx::BasicVector
*/
-template <typename ValueType> static inline
-ValueType dot(BasicVector<ValueType> a, BasicVector<ValueType> b)
+template<typename ValueType>
+static inline ValueType dot(BasicVector<ValueType> a, BasicVector<ValueType> b)
{
return a.dot(b);
}
/*! \brief
* Multiply two vectors element by element and return the result.
*/
-template <typename VectorType>
-static inline VectorType scaleByVector(const VectorType &a, const VectorType &b)
+template<typename VectorType>
+static inline VectorType scaleByVector(const VectorType& a, const VectorType& b)
{
- return {a[0] * b[0], a[1] * b[1], a[2] * b[2]};
+ return { a[0] * b[0], a[1] * b[1], a[2] * b[2] };
}
/*! \brief
* Return the element-wise minimum of two vectors.
*/
-template <typename VectorType>
-static inline VectorType elementWiseMin(const VectorType &a, const VectorType &b)
+template<typename VectorType>
+static inline VectorType elementWiseMin(const VectorType& a, const VectorType& b)
{
- return {std::min(a[0], b[0]), std::min(a[1], b[1]), std::min(a[2], b[2])};
+ return { std::min(a[0], b[0]), std::min(a[1], b[1]), std::min(a[2], b[2]) };
}
/*! \brief
* Return the element-wise maximum of two vectors.
*/
-template <typename VectorType>
-static inline VectorType elementWiseMax(const VectorType &a, const VectorType &b)
+template<typename VectorType>
+static inline VectorType elementWiseMax(const VectorType& a, const VectorType& b)
{
- return {std::max(a[0], b[0]), std::max(a[1], b[1]), std::max(a[2], b[2])};
+ return { std::max(a[0], b[0]), std::max(a[1], b[1]), std::max(a[2], b[2]) };
}
/*! \brief
* Casts a gmx::BasicVector array into an equivalent raw C array.
*/
-template <typename ValueType> static inline
-typename BasicVector<ValueType>::RawArray *
-as_vec_array(BasicVector<ValueType> *x)
+template<typename ValueType>
+static inline typename BasicVector<ValueType>::RawArray* as_vec_array(BasicVector<ValueType>* x)
{
- return reinterpret_cast<typename BasicVector<ValueType>::RawArray *>(x);
+ return reinterpret_cast<typename BasicVector<ValueType>::RawArray*>(x);
}
/*! \brief
* Casts a gmx::BasicVector array into an equivalent raw C array.
*/
-template <typename ValueType> static inline
-const typename BasicVector<ValueType>::RawArray *
-as_vec_array(const BasicVector<ValueType> *x)
+template<typename ValueType>
+static inline const typename BasicVector<ValueType>::RawArray* as_vec_array(const BasicVector<ValueType>* x)
{
- return reinterpret_cast<const typename BasicVector<ValueType>::RawArray *>(x);
+ return reinterpret_cast<const typename BasicVector<ValueType>::RawArray*>(x);
}
//! Shorthand for C++ `rvec`-equivalent type.
//! Shorthand for C++ `ivec`-equivalent type.
typedef BasicVector<int> IVec;
//! Casts a gmx::RVec array into an `rvec` array.
-static inline rvec *as_rvec_array(RVec *x)
+static inline rvec* as_rvec_array(RVec* x)
{
return as_vec_array(x);
}
//! Casts a gmx::RVec array into an `rvec` array.
-static inline const rvec *as_rvec_array(const RVec *x)
+static inline const rvec* as_rvec_array(const RVec* x)
{
return as_vec_array(x);
}
//! Casts a gmx::DVec array into an `Dvec` array.
-static inline dvec *as_dvec_array(DVec *x)
+static inline dvec* as_dvec_array(DVec* x)
{
return as_vec_array(x);
}
//! Casts a gmx::IVec array into an `ivec` array.
-static inline ivec *as_ivec_array(IVec *x)
+static inline ivec* as_ivec_array(IVec* x)
{
return as_vec_array(x);
}
//! Casts a gmx::DVec array into an `dvec` array.
-static inline const dvec *as_dvec_array(const DVec *x)
+static inline const dvec* as_dvec_array(const DVec* x)
{
return as_vec_array(x);
}
//! Casts a gmx::IVec array into an `ivec` array.
-static inline const ivec *as_ivec_array(const IVec *x)
+static inline const ivec* as_ivec_array(const IVec* x)
{
return as_vec_array(x);
}
//! Shorthand for C++ `ivec`-equivalent type.
typedef BasicVector<int> IVec;
-} // namespace gmx
+} // namespace gmx
#endif // include guard
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff