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colvar.h File Reference

#include <iostream>
#include "colvarmodule.h"
#include "colvarvalue.h"
#include "colvarparse.h"
#include "colvardeps.h"

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Compounds

class colvar

\brief A collective variable (main class); to be defined, it needs at least one object of a derived class of colvar::cvc; it calculates and returns a colvarvalue object This class parses the configuration, defines the behaviour and stores the value (colvar::x) and all related data of a collective variable. How the value is calculated is defined in colvar::cvc and its derived classes. The colvar object contains pointers to multiple colvar::cvc derived objects, which can be combined together into one collective variable. This makes possible to implement new collective variables at runtime based on the existing ones. Currently, this possibility is limited to a polynomial, using the coefficients cvc::sup_coeff and the exponents cvc::sup_np. In case of non-scalar variables, only exponents equal to 1 are accepted. Please note that most of its members are colvarvalue objects, i.e. they can handle different data types together, and must all be set to the same type of colvar::value() before using them together in assignments or other operations; this is usually done automatically in the constructor. If you add a new member of colvarvalue type, you should also add its initialization line in the colvar constructor. More...

Generated on Tue Apr 16 02:46:36 2024 for VMD (current) by

Compounds
class	colvar
	\brief A collective variable (main class); to be defined, it needs at least one object of a derived class of colvar::cvc; it calculates and returns a colvarvalue object This class parses the configuration, defines the behaviour and stores the value (colvar::x) and all related data of a collective variable. How the value is calculated is defined in colvar::cvc and its derived classes. The colvar object contains pointers to multiple colvar::cvc derived objects, which can be combined together into one collective variable. This makes possible to implement new collective variables at runtime based on the existing ones. Currently, this possibility is limited to a polynomial, using the coefficients cvc::sup_coeff and the exponents cvc::sup_np. In case of non-scalar variables, only exponents equal to 1 are accepted. Please note that most of its members are colvarvalue objects, i.e. they can handle different data types together, and must all be set to the same type of colvar::value() before using them together in assignments or other operations; this is usually done automatically in the constructor. If you add a new member of colvarvalue type, you should also add its initialization line in the colvar constructor. More...