#include <colvarvalue.h>
Public Types | |
enum | Type { type_notset, type_scalar, type_3vector, type_unit3vector, type_unit3vectorderiv, type_quaternion, type_quaternionderiv, type_vector, type_all } |
\brief Possible types of value These three cover most possibilities of data type one can devise. If you need to implement a new colvar with a very complex data type, it's better to put an allocatable class here. More... | |
Public Methods | |
size_t | size () const |
Number of dimensions of this variable. More... | |
colvarvalue () | |
\brief Default constructor: this class defaults to a scalar number and always behaves like it unless you change its type. More... | |
colvarvalue (Type const &vti) | |
Constructor from a type specification. More... | |
colvarvalue (cvm::real const &x) | |
Copy constructor from real base type. More... | |
colvarvalue (cvm::rvector const &v, Type vti=type_3vector) | |
\brief Copy constructor from rvector base type (Note: this sets by default a type type_3vector , if you want a type_unit3vector you must set it explicitly). More... | |
colvarvalue (cvm::quaternion const &q, Type vti=type_quaternion) | |
\brief Copy constructor from quaternion base type. More... | |
colvarvalue (cvm::vector1d< cvm::real > const &v, Type vti=type_vector) | |
Copy constructor from vector1d base type. More... | |
colvarvalue (colvarvalue const &x) | |
Copy constructor from another colvarvalue. More... | |
void | reset () |
Set to the null value for the data type currently defined. More... | |
void | apply_constraints () |
\brief If the variable has constraints (e.g. unitvector or quaternion), transform it to satisfy them; this function needs to be called only when the colvarvalue is calculated outside of colvar::cvc objects. More... | |
Type | type () const |
Get the current type. More... | |
void | type (Type const &vti) |
Set the type explicitly. More... | |
void | type (colvarvalue const &x) |
Set the type after another colvarvalue. More... | |
void | is_derivative () |
Make the type a derivative of the original type (so that its constraints do not apply). More... | |
cvm::real | norm2 () const |
Square norm of this colvarvalue. More... | |
cvm::real | norm () const |
Norm of this colvarvalue. More... | |
cvm::real | sum () const |
Sum of the components of this colvarvalue (if more than one dimension). More... | |
colvarvalue | ones () const |
Return a colvarvalue object of the same type and all components set to 1. More... | |
cvm::real | dist2 (colvarvalue const &x2) const |
Square distance between this colvarvalue and another. More... | |
colvarvalue | dist2_grad (colvarvalue const &x2) const |
Derivative with respect to this colvarvalue of the square distance. More... | |
colvarvalue & | operator= (colvarvalue const &x) |
Assignment operator (type of x is checked). More... | |
void | operator+= (colvarvalue const &x) |
void | operator-= (colvarvalue const &x) |
void | operator *= (cvm::real const &a) |
void | operator/= (cvm::real const &a) |
operator cvm::real () const | |
operator cvm::rvector () const | |
operator cvm::quaternion () const | |
cvm::vector1d< cvm::real > const | as_vector () const |
bool | is_scalar () const |
Whether this variable is a real number. More... | |
void | add_elem (colvarvalue const &x) |
Add an element to the vector (requires that type_vector is already set). This is only needed to use this object as a vector of "complex" colvar values. To use it instead as a plain n-dimensional vector, access vector1d_value directly. More... | |
colvarvalue const | get_elem (int const i_begin, int const i_end, Type const vt) const |
Get a single colvarvalue out of elements of the vector. More... | |
colvarvalue const | get_elem (int const icv) const |
Get a single colvarvalue out of elements of the vector. More... | |
void | set_elem (int const icv, colvarvalue const &x) |
Set elements of the vector from a single colvarvalue (uses the rank of x to compute the length). More... | |
void | set_elem (int const i_begin, int const i_end, colvarvalue const &x) |
Set elements of the vector from a single colvarvalue. More... | |
void | set_random () |
Make each element a random number in N(0,1). More... | |
void | set_ones (cvm::real assigned_value=1.0) |
Make each element equal to the given argument. More... | |
cvm::real | operator[] (int const i) const |
Get a scalar number out of an element of the vector. More... | |
cvm::real & | operator[] (int const i) |
Use an element of the vector as a scalar number. More... | |
void | undef_op () const |
Undefined operation. More... | |
size_t | output_width (size_t const &real_width) const |
Give the number of characters required to output this colvarvalue, given the current type assigned and the number of characters for a real number. More... | |
std::string | to_simple_string () const |
Formats value as a script-friendly string (space separated list). More... | |
int | from_simple_string (std::string const &s) |
Parses value from a script-friendly string (space separated list). More... | |
Static Public Methods | |
bool | type_checking () |
\brief Whether or not the type check is enforced. More... | |
std::string const | type_desc (Type t) |
Runtime description of value types. More... | |
std::string const | type_keyword (Type t) |
User keywords for specifying value types in the configuration. More... | |
size_t | num_df (Type t) |
Number of degrees of freedom for each supported type. More... | |
size_t | num_dimensions (Type t) |
Number of dimensions for each supported type (used to allocate vector1d_value). More... | |
colvarvalue const | interpolate (colvarvalue const &x1, colvarvalue const &x2, cvm::real const lambda=0.5) |
Return the midpoint between x1 and x2, optionally weighted by lambda (which must be between 0.0 and 1.0). More... | |
int | check_types (colvarvalue const &x1, colvarvalue const &x2) |
Ensure that the two types are the same within a binary operator. More... | |
int | check_types_assign (Type const &vt1, Type const &vt2) |
Ensure that the two types are the same within an assignment, or that the left side is type_notset. More... | |
void | inner_opt (colvarvalue const &x, std::vector< colvarvalue >::iterator &xv, std::vector< colvarvalue >::iterator const &xv_end, std::vector< cvm::real >::iterator &result) |
\brief Optimized routine for the inner product of one collective variable with an array. More... | |
void | inner_opt (colvarvalue const &x, std::list< colvarvalue >::iterator &xv, std::list< colvarvalue >::iterator const &xv_end, std::vector< cvm::real >::iterator &result) |
\brief Optimized routine for the inner product of one collective variable with an array. More... | |
void | p2leg_opt (colvarvalue const &x, std::vector< colvarvalue >::iterator &xv, std::vector< colvarvalue >::iterator const &xv_end, std::vector< cvm::real >::iterator &result) |
\brief Optimized routine for the second order Legendre polynomial, (3cos^2(w)-1)/2, of one collective variable with an array. More... | |
void | p2leg_opt (colvarvalue const &x, std::list< colvarvalue >::iterator &xv, std::list< colvarvalue >::iterator const &xv_end, std::vector< cvm::real >::iterator &result) |
\brief Optimized routine for the second order Legendre polynomial of one collective variable with an array. More... | |
Public Attributes | |
Type | value_type |
Current type of this colvarvalue object. More... | |
cvm::real | real_value |
\brief Real data member. More... | |
cvm::rvector | rvector_value |
\brief 3-dimensional vector data member. More... | |
cvm::quaternion | quaternion_value |
\brief Quaternion data member. More... | |
cvm::vector1d< cvm::real > | vector1d_value |
\brief Generic vector data member. More... | |
std::vector< Type > | elem_types |
\brief If vector1d_value is a concatenation of colvarvalues, keep track of the individual types. More... | |
std::vector< int > | elem_indices |
\brief If vector1d_value is a concatenation of colvarvalues, these mark the initial components of each colvarvalue. More... | |
std::vector< int > | elem_sizes |
\brief If vector1d_value is a concatenation of colvarvalues, these mark how many components for each colvarvalue. More... | |
Friends | |
colvarvalue | operator+ (colvarvalue const &x1, colvarvalue const &x2) |
colvarvalue | operator- (colvarvalue const &x1, colvarvalue const &x2) |
colvarvalue | operator * (colvarvalue const &x, cvm::real const &a) |
colvarvalue | operator * (cvm::real const &a, colvarvalue const &x) |
colvarvalue | operator/ (colvarvalue const &x, cvm::real const &a) |
cvm::real | operator * (colvarvalue const &x1, colvarvalue const &x2) |
Inner product. More... | |
std::ostream & | operator<< (std::ostream &os, colvarvalue const &q) |
\brief Formatted output operator. More... | |
std::istream & | operator>> (std::istream &is, colvarvalue &q) |
\brief Formatted input operator. More... |
Definition at line 41 of file colvarvalue.h.
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\brief Possible types of value These three cover most possibilities of data type one can devise. If you need to implement a new colvar with a very complex data type, it's better to put an allocatable class here.
Definition at line 50 of file colvarvalue.h. Referenced by check_types_assign, colvarvalue, colvar::init, and type. |
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\brief Default constructor: this class defaults to a scalar number and always behaves like it unless you change its type.
Definition at line 19 of file colvarvalue.C. Referenced by dist2_grad, get_elem, and interpolate. |
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Constructor from a type specification.
Definition at line 24 of file colvarvalue.C. References reset. |
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Copy constructor from real base type.
Definition at line 30 of file colvarvalue.C. |
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\brief Copy constructor from rvector base type (Note: this sets by default a type type_3vector , if you want a type_unit3vector you must set it explicitly).
Definition at line 35 of file colvarvalue.C. References Type. |
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\brief Copy constructor from quaternion base type.
Definition at line 40 of file colvarvalue.C. References Type. |
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Copy constructor from vector1d base type.
Definition at line 73 of file colvarvalue.C. References colvarmodule::error, num_dimensions, quaternion_value, real_value, rvector_value, Type, type_3vector, type_desc, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, value_type, and vector1d_value. |
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Copy constructor from another colvarvalue.
Definition at line 45 of file colvarvalue.C. References elem_indices, elem_sizes, elem_types, quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. |
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Add an element to the vector (requires that type_vector is already set). This is only needed to use this object as a vector of "complex" colvar values. To use it instead as a plain n-dimensional vector, access vector1d_value directly.
Definition at line 315 of file colvarvalue.C. References elem_indices, elem_sizes, elem_types, colvarmodule::error, n, num_dimensions, set_elem, type_vector, value_type, and vector1d_value. |
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\brief If the variable has constraints (e.g. unitvector or quaternion), transform it to satisfy them; this function needs to be called only when the colvarvalue is calculated outside of colvar::cvc objects.
Definition at line 227 of file colvarvalue.C. References elem_indices, elem_sizes, elem_types, quaternion_value, rvector_value, set_elem, colvarmodule::sqrt, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. Referenced by colvar::calc_runave, interpolate, operator>>, and colvar::update_extended_Lagrangian. |
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Definition at line 627 of file colvarvalue.h. References quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. Referenced by colvar::communicate_forces, and set_elem. |
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Ensure that the two types are the same within a binary operator.
Definition at line 421 of file colvarvalue.h. References COLVARS_ERROR, colvarmodule::error, colvarmodule::to_str, type, type_checking, type_desc, type_quaternion, type_quaternionderiv, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. Referenced by colvar::calc_acf, dist2, dist2_grad, colvar::init, inner_opt, interpolate, operator *, operator+, operator+=, operator-, operator-=, and p2leg_opt. |
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Ensure that the two types are the same within an assignment, or that the left side is type_notset.
Definition at line 464 of file colvarvalue.h. References COLVARS_ERROR, colvarmodule::error, Type, type_checking, type_desc, type_notset, type_quaternion, type_quaternionderiv, type_unit3vector, and type_unit3vectorderiv. |
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Square distance between this colvarvalue and another.
Definition at line 707 of file colvarvalue.h. References colvarmodule::acos, check_types, quaternion_value, real_value, rvector_value, type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. Referenced by colvar::cvc::dist2, colvar::dist2, and interpolate. |
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Derivative with respect to this colvarvalue of the square distance.
Definition at line 595 of file colvarvalue.C. References check_types, colvarvalue, quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, value_type, and vector1d_value. Referenced by colvar::cvc::dist2_lgrad, colvar::dist2_lgrad, colvar::cvc::dist2_rgrad, colvar::dist2_rgrad, and colvarbias_restraint_centers_moving::update_centers. |
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Parses value from a script-friendly string (space separated list).
Definition at line 697 of file colvarvalue.C. References COLVARS_ERROR, quaternion_value, real_value, rvector_value, type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. Referenced by colvarproxy_tcl::tcl_run_colvar_callback. |
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Get a single colvarvalue out of elements of the vector.
Definition at line 353 of file colvarvalue.C. References colvarvalue, elem_indices, elem_sizes, elem_types, colvarmodule::error, get_elem, and type_notset. |
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Get a single colvarvalue out of elements of the vector.
Definition at line 331 of file colvarvalue.C. References colvarvalue, colvarmodule::error, type_notset, and vector1d_value. |
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\brief Optimized routine for the inner product of one collective variable with an array.
Definition at line 862 of file colvarvalue.C. References check_types, quaternion_value, real_value, result, rvector_value, type_3vector, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, value_type, and vector1d_value. |
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\brief Optimized routine for the inner product of one collective variable with an array.
Definition at line 821 of file colvarvalue.C. References check_types, quaternion_value, real_value, result, rvector_value, type_3vector, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, value_type, and vector1d_value. Referenced by colvar::calc_coor_acf, and colvar::calc_vel_acf. |
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Return the midpoint between x1 and x2, optionally weighted by lambda (which must be between 0.0 and 1.0).
Definition at line 628 of file colvarvalue.C. References apply_constraints, check_types, COLVARS_BUG_ERROR, COLVARS_INPUT_ERROR, colvarvalue, dist2, colvarmodule::error, norm, colvarmodule::sqrt, type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and undef_op. Referenced by colvarbias_restraint_centers_moving::init, and colvarbias_restraint_centers_moving::update_centers. |
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Make the type a derivative of the original type (so that its constraints do not apply).
Definition at line 291 of file colvarvalue.C. References type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, and type_vector. |
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Whether this variable is a real number.
Definition at line 255 of file colvarvalue.h. |
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Norm of this colvarvalue.
Definition at line 173 of file colvarvalue.h. References colvarmodule::sqrt. Referenced by interpolate. |
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Square norm of this colvarvalue.
Definition at line 652 of file colvarvalue.h. References elem_types, get_elem, quaternion_value, real_value, result, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. Referenced by colvar::calc_colvar_properties, colvar::calc_coor_acf, colvar::rmsd::calc_value, and colvar::calc_vel_acf. |
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Number of degrees of freedom for each supported type.
Definition at line 157 of file colvarvalue.C. References type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, and type_vector. |
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Number of dimensions for each supported type (used to allocate vector1d_value).
Definition at line 180 of file colvarvalue.C. References type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, and type_vector. Referenced by add_elem, and colvarvalue. |
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Return a colvarvalue object of the same type and all components set to 1.
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Definition at line 581 of file colvarvalue.h. References quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. |
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Definition at line 239 of file colvarvalue.h. References colvarmodule::error, quaternion_value, type_desc, type_quaternion, type_quaternionderiv, and value_type. |
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Definition at line 215 of file colvarvalue.h. References colvarmodule::error, operator cvm::real, real_value, type_desc, type_scalar, and value_type. Referenced by operator cvm::real. |
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Definition at line 226 of file colvarvalue.h. References colvarmodule::error, rvector_value, type_3vector, type_desc, type_unit3vector, type_unit3vectorderiv, and value_type. |
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Definition at line 527 of file colvarvalue.h. References check_types, quaternion_value, real_value, rvector_value, type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. |
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Definition at line 554 of file colvarvalue.h. References check_types, quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. |
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Definition at line 605 of file colvarvalue.h. References quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. |
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Assignment operator (type of x is checked).
Definition at line 494 of file colvarvalue.h. References check_types_assign, elem_indices, elem_sizes, elem_types, quaternion_value, real_value, rvector_value, type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, value_type, and vector1d_value. |
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Use an element of the vector as a scalar number.
Definition at line 398 of file colvarvalue.h. References COLVARS_BUG_ERROR, colvarmodule::error, quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. |
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Get a scalar number out of an element of the vector.
Definition at line 375 of file colvarvalue.h. References COLVARS_BUG_ERROR, colvarmodule::error, quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. |
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Give the number of characters required to output this colvarvalue, given the current type assigned and the number of characters for a real number.
Definition at line 799 of file colvarvalue.C. References type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, value_type, and vector1d_value. Referenced by colvar::calc_runave, and colvar::write_traj_label. |
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\brief Optimized routine for the second order Legendre polynomial of one collective variable with an array.
Definition at line 958 of file colvarvalue.C. References check_types, colvarmodule::error, quaternion_value, result, rvector_value, type_3vector, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, undef_op, and value_type. |
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\brief Optimized routine for the second order Legendre polynomial, (3cos^2(w)-1)/2, of one collective variable with an array.
Definition at line 903 of file colvarvalue.C. References check_types, colvarmodule::error, quaternion_value, result, rvector_value, type_3vector, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, value_type, and vector1d_value. Referenced by colvar::calc_p2coor_acf. |
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Set to the null value for the data type currently defined.
Definition at line 202 of file colvarvalue.C. References quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. Referenced by colvar::calc_colvar_properties, colvar::calc_runave, colvar::collect_cvc_Jacobians, colvar::collect_cvc_total_forces, colvar::collect_cvc_values, colvarvalue, colvar::init, colvar::reset_bias_force, type, colvarbias_restraint_histogram::update, colvar::update_extended_Lagrangian, and colvar::update_forces_energy. |
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Set elements of the vector from a single colvarvalue.
Definition at line 343 of file colvarvalue.C. References as_vector, colvarmodule::error, and vector1d_value. |
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Set elements of the vector from a single colvarvalue (uses the rank of x to compute the length).
Definition at line 365 of file colvarvalue.C. References check_types_assign, elem_indices, elem_sizes, elem_types, colvarmodule::error, and value_type. Referenced by add_elem, and apply_constraints. |
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Make each element equal to the given argument.
Definition at line 410 of file colvarvalue.C. References quaternion_value, real_value, rvector_value, type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. Referenced by colvarbias_restraint_linear::restraint_force. |
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Make each element a random number in N(0,1).
Definition at line 376 of file colvarvalue.C. References quaternion_value, colvarmodule::rand_gaussian, real_value, rvector_value, type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. Referenced by colvar::update_extended_Lagrangian. |
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Number of dimensions of this variable.
Definition at line 354 of file colvarvalue.h. References type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. Referenced by colvar::collect_cvc_values, colvar::communicate_forces, colvar::cvc::debug_gradients, colvar::init, and colvar::num_dimensions. |
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Sum of the components of this colvarvalue (if more than one dimension).
Definition at line 684 of file colvarvalue.h. References quaternion_value, real_value, rvector_value, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, and vector1d_value. |
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Formats value as a script-friendly string (space separated list).
Definition at line 670 of file colvarvalue.C. References quaternion_value, real_value, rvector_value, string, colvarmodule::to_str, type, type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, type_vector, undef_op, and vector1d_value. |
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Set the type after another colvarvalue.
Definition at line 274 of file colvarvalue.C. References reset, type, type_vector, value_type, and vector1d_value. |
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Set the type explicitly.
Definition at line 261 of file colvarvalue.C. References reset, type_vector, value_type, and vector1d_value. |
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\brief Whether or not the type check is enforced.
Definition at line 99 of file colvarvalue.h. Referenced by check_types, and check_types_assign. |
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Runtime description of value types.
Definition at line 108 of file colvarvalue.C. References type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, and type_vector. Referenced by check_types, check_types_assign, colvarvalue, colvar::init, operator cvm::quaternion, operator cvm::real, operator cvm::rvector, and undef_op. |
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User keywords for specifying value types in the configuration.
Definition at line 133 of file colvarvalue.C. References type_3vector, type_notset, type_quaternion, type_quaternionderiv, type_scalar, type_unit3vector, type_unit3vectorderiv, and type_vector. Referenced by colvar::init. |
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Undefined operation.
Definition at line 444 of file colvarvalue.C. References colvarmodule::error, and type_desc. Referenced by dist2, dist2_grad, from_simple_string, inner_opt, interpolate, operator *, operator *=, operator+, operator+=, operator-, operator-=, operator/, operator/=, operator=, operator>>, p2leg_opt, set_ones, set_random, and to_simple_string. |
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Inner product.
Definition at line 568 of file colvarvalue.C. |
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Definition at line 509 of file colvarvalue.C. |
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Definition at line 534 of file colvarvalue.C. |
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Definition at line 453 of file colvarvalue.C. |
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Definition at line 480 of file colvarvalue.C. |
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Definition at line 541 of file colvarvalue.C. |
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\brief Formatted output operator.
Definition at line 724 of file colvarvalue.C. |
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\brief Formatted input operator.
Definition at line 761 of file colvarvalue.C. |
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\brief If vector1d_value is a concatenation of colvarvalues, these mark the initial components of each colvarvalue.
Definition at line 92 of file colvarvalue.h. Referenced by add_elem, apply_constraints, colvarvalue, get_elem, operator=, and set_elem. |
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\brief If vector1d_value is a concatenation of colvarvalues, these mark how many components for each colvarvalue.
Definition at line 96 of file colvarvalue.h. Referenced by add_elem, apply_constraints, colvarvalue, get_elem, operator=, and set_elem. |
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\brief If vector1d_value is a concatenation of colvarvalues, keep track of the individual types.
Definition at line 88 of file colvarvalue.h. Referenced by add_elem, apply_constraints, colvarvalue, get_elem, norm2, operator=, and set_elem. |
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\brief Quaternion data member.
Definition at line 81 of file colvarvalue.h. Referenced by apply_constraints, colvar::orientation::apply_force, as_vector, colvar::orientation::calc_value, colvarvalue, dist2, colvar::orientation::dist2, dist2_grad, colvar::orientation::dist2_lgrad, colvar::orientation::dist2_rgrad, from_simple_string, inner_opt, norm2, operator *, operator *=, operator cvm::quaternion, operator+, operator+=, operator-, operator-=, operator/, operator/=, operator<<, operator=, operator>>, operator[], p2leg_opt, reset, set_ones, set_random, sum, and to_simple_string. |
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\brief 3-dimensional vector data member.
Definition at line 78 of file colvarvalue.h. Referenced by apply_constraints, colvar::distance_dir::apply_force, colvar::distance_vec::apply_force, as_vector, colvar::distance_dir::calc_value, colvar::distance_vec::calc_value, colvarvalue, dist2, colvar::distance_dir::dist2, colvar::distance_vec::dist2, dist2_grad, colvar::distance_dir::dist2_lgrad, colvar::distance_vec::dist2_lgrad, colvar::distance_dir::dist2_rgrad, colvar::distance_vec::dist2_rgrad, from_simple_string, inner_opt, norm2, operator *, operator *=, operator cvm::rvector, operator+, operator+=, operator-, operator-=, operator/, operator/=, operator<<, operator=, operator>>, operator[], p2leg_opt, reset, set_ones, set_random, sum, and to_simple_string. |
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Current type of this colvarvalue object.
Definition at line 72 of file colvarvalue.h. Referenced by add_elem, colvarvalue, dist2_grad, inner_opt, operator *, operator cvm::quaternion, operator cvm::real, operator cvm::rvector, operator+, operator-, operator/, operator=, output_width, p2leg_opt, set_elem, and type. |
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\brief Generic vector data member.
Definition at line 84 of file colvarvalue.h. Referenced by add_elem, apply_constraints, colvar::cartesian::apply_force, as_vector, colvar::cartesian::calc_value, colvar::distance_pairs::calc_value, check_types, colvarvalue, dist2, dist2_grad, from_simple_string, get_elem, colvar::init, inner_opt, norm2, operator *, operator *=, operator+, operator+=, operator-, operator-=, operator/, operator/=, operator<<, operator=, operator>>, operator[], output_width, p2leg_opt, reset, set_elem, set_ones, set_random, size, sum, to_simple_string, type, and colvarbias_restraint_histogram::update. |