#include <colvarcomp.h>
Inheritance diagram for colvar::polar_phi:
Public Methods | |||
polar_phi (std::string const &conf) | |||
polar_phi () | |||
virtual | ~polar_phi () | ||
virtual void | calc_value () | ||
\brief Calculate the variable. More... | |||
virtual void | calc_gradients () | ||
\brief Calculate the atomic gradients, to be reused later in order to apply forces. More... | |||
virtual void | apply_force (colvarvalue const &force) | ||
\brief Apply the collective variable force, by communicating the atomic forces to the simulation program (Note: the ft member is not altered by this function) Note: multiple calls to this function within the same simulation step will add the forces altogether
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virtual cvm::real | dist2 (colvarvalue const &x1, colvarvalue const &x2) const | ||
Redefined to handle the 2*PI periodicity. More... | |||
virtual colvarvalue | dist2_lgrad (colvarvalue const &x1, colvarvalue const &x2) const | ||
Redefined to handle the 2*PI periodicity. More... | |||
virtual colvarvalue | dist2_rgrad (colvarvalue const &x1, colvarvalue const &x2) const | ||
Redefined to handle the 2*PI periodicity. More... | |||
virtual void | wrap (colvarvalue &x_unwrapped) const | ||
Redefined to handle the 2*PI periodicity. More... | |||
Protected Attributes | |||
cvm::atom_group * | atoms | ||
cvm::real | r | ||
cvm::real | theta | ||
cvm::real | phi |
Definition at line 502 of file colvarcomp.h.
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Definition at line 565 of file colvarcomp_angles.C. References colvar::cvc::init_as_periodic_angle, and colvar::cvc::set_function_type. |
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Definition at line 508 of file colvarcomp.h. |
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\brief Apply the collective variable force, by communicating the atomic forces to the simulation program (Note: the ft member is not altered by this function) Note: multiple calls to this function within the same simulation step will add the forces altogether
Implements colvar::cvc. Definition at line 592 of file colvarcomp_angles.C. References atoms, force, and colvarvalue::real_value. |
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\brief Calculate the atomic gradients, to be reused later in order to apply forces.
Reimplemented from colvar::cvc. Definition at line 583 of file colvarcomp_angles.C. |
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\brief Calculate the variable.
Implements colvar::cvc. Definition at line 572 of file colvarcomp_angles.C. References colvarmodule::acos, colvarmodule::atan2, atoms, phi, PI, r, colvarvalue::real_value, theta, and colvar::cvc::x. |
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Redefined to handle the 2*PI periodicity.
Reimplemented from colvar::cvc. Definition at line 601 of file colvarcomp_angles.C. References colvarvalue::real_value. |
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Redefined to handle the 2*PI periodicity.
Reimplemented from colvar::cvc. Definition at line 610 of file colvarcomp_angles.C. References colvarvalue::real_value. |
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Redefined to handle the 2*PI periodicity.
Reimplemented from colvar::cvc. Definition at line 619 of file colvarcomp_angles.C. References colvarvalue::real_value. |
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Redefined to handle the 2*PI periodicity.
Reimplemented from colvar::cvc. Definition at line 628 of file colvarcomp_angles.C. References colvarvalue::real_value, and colvar::cvc::wrap_center. |
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Definition at line 510 of file colvarcomp.h. Referenced by apply_force, calc_gradients, and calc_value. |
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Definition at line 511 of file colvarcomp.h. Referenced by calc_gradients, and calc_value. |
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Definition at line 511 of file colvarcomp.h. Referenced by calc_gradients, and calc_value. |
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Definition at line 511 of file colvarcomp.h. Referenced by calc_gradients, and calc_value. |