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IMP Reference Guide
2.20.1
The Integrative Modeling Platform
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#include <IMP/atom/TAMDCentroid.h>
Inheritance diagram for IMP::atom::TAMDCentroid:A decorator for a center of mass particle that is part of a TAMD simulation (so simulators can recognize it as such)
TAMDCentroid is almost identical to IMP::core::Centroid, used to decorate particles that represent centers of mass of their children. It also contains some flags that are useful for TAMD simulations (Temperature-Accelerated MD).
Definition at line 38 of file TAMDCentroid.h.
Public Member Functions | |
| TAMDCentroid (::IMP::Model *m,::IMP::ParticleIndex id) | |
| TAMDCentroid (const IMP::ParticleAdaptor &d) | |
| void | show (std::ostream &out=std::cout) const |
| Public Member Functions inherited from IMP::core::Centroid | |
| Centroid (const IMP::ParticleAdaptor &d) | |
| Centroid (::IMP::Model *m,::IMP::ParticleIndex id) | |
| Constraint * | get_constraint () const |
| void | show (std::ostream &out=std::cout) const |
| Public Member Functions inherited from IMP::core::XYZ | |
| XYZ (::IMP::Model *m,::IMP::ParticleIndex id) | |
| XYZ (const IMP::ParticleAdaptor &d) | |
| void | add_to_derivative (int i, Float v, DerivativeAccumulator &d) |
| void | add_to_derivatives (const algebra::Vector3D &v, DerivativeAccumulator &d) |
| Add the vector v to the derivative vector of the x,y,z coordinates. More... | |
| Float | get_coordinate (int i) const |
| Get the ith coordinate. More... | |
| const algebra::Vector3D & | get_coordinates () const |
| Convert it to a vector. More... | |
| bool | get_coordinates_are_optimized () const |
| Get whether the coordinates are optimized. More... | |
| Float | get_derivative (int i) const |
| algebra::Vector3D | get_derivatives () const |
| Get the vector of derivatives accumulated by add_to_derivatives(). More... | |
| algebra::Vector3D | get_vector_to (const XYZ &b) const |
| Get the vector from this particle to another. More... | |
| Float | get_x () const |
| Float | get_y () const |
| Float | get_z () const |
| void | set_coordinate (unsigned int i, Float v) |
| set the ith coordinate More... | |
| void | set_coordinates (const algebra::Vector3D &v) |
| set all coordinates from a vector More... | |
| void | set_coordinates_are_optimized (bool tf) const |
| Set whether the coordinates are optimized. More... | |
| void | set_x (Float t) |
| void | set_y (Float t) |
| void | set_z (Float t) |
| void | show (std::ostream &out=std::cout) const |
| Public Member Functions inherited from IMP::Decorator | |
| bool | get_is_valid () const |
| Returns true if constructed with a non-default constructor. More... | |
| Model * | get_model () const |
| Returns the Model containing the particle. More... | |
| Particle * | get_particle () const |
| Returns the particle decorated by this decorator. More... | |
| ParticleIndex | get_particle_index () const |
| Returns the particle index decorated by this decorator. More... | |
| operator Particle * () const | |
| operator ParticleIndex () const | |
| Particle * | operator-> () const |
Additional Inherited Members | |
| Protected Member Functions inherited from IMP::Decorator | |
| Decorator (Model *m, ParticleIndex pi) | |
| Decorator (ParticleAdaptor p) | |
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Definition at line 63 of file TAMDCentroid.h.
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Sets up TAMDCentroid over members, and constrains TAMDCentroid to be computed before model evaluation and to propagate derivatives following model evaluation. SetupDoc
Definition at line 63 of file TAMDCentroid.h.
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Definition at line 71 of file TAMDCentroid.h.
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Sets up TAMDCentroid over particles passed by applying the refiner over the particle pi, and constrains TAMDCentroid to be computed before model evaluation and to propagate derivatives following model evaluation. SetupDoc
Definition at line 71 of file TAMDCentroid.h.