.. index:: pair: class; rgpot::SPCEPot
.. _doxid-classrgpot_1_1_s_p_c_e_pot:

class rgpot::SPCEPot
====================

.. toctree::
	:hidden:

	struct_rgpot_SPCEPot_Impl.rst

Overview
~~~~~~~~

Flexible SPC/E with the CCL intramolecular term. Same atom order as TIP4P. :ref:`More...<details-classrgpot_1_1_s_p_c_e_pot>`


.. ref-code-block:: cpp
	:class: doxyrest-overview-code-block

	#include <WaterPots.hpp>
	
	class SPCEPot: public rgpot::Potential< SPCEPot > {
	public:
		// structs
	
		struct :ref:`Impl<doxid-structrgpot_1_1_s_p_c_e_pot_1_1_impl>`;

		// construction
	
		:target:`SPCEPot<doxid-classrgpot_1_1_s_p_c_e_pot_1a19a8aa1655df652930e9fdceb36946b7>`();
		:target:`SPCEPot<doxid-classrgpot_1_1_s_p_c_e_pot_1a3f2062ff62896a7a884eceb224a2ded1>`(const :ref:`WaterConfig<doxid-structrgpot_1_1_water_config>`& config);
		:target:`SPCEPot<doxid-classrgpot_1_1_s_p_c_e_pot_1ab9161b95ee91cc1e574de409ac349682>`(const SPCEPot&);
		:target:`~SPCEPot<doxid-classrgpot_1_1_s_p_c_e_pot_1a3116377b6e14ee6ebe036af4c16afea6>`();

		// methods
	
		SPCEPot& :target:`operator=<doxid-classrgpot_1_1_s_p_c_e_pot_1a06a848845cf63e7396a336070a0c0793>`(const SPCEPot&);
		const :ref:`WaterConfig<doxid-structrgpot_1_1_water_config>`& :target:`config<doxid-classrgpot_1_1_s_p_c_e_pot_1af98cafd24bbc7358723ddff92af5ceb7>`() const;
		virtual :ref:`PotCaps<doxid-structrgpot_1_1_pot_caps>` :ref:`caps<doxid-classrgpot_1_1_s_p_c_e_pot_1a49fddb06599cd8535af1a7f1d526d0f0>`() const;
		virtual uint64_t :ref:`paramsKey<doxid-classrgpot_1_1_s_p_c_e_pot_1a2382444f09cb45ae012ec396831fee6d>`() const;
		void :target:`forceImpl<doxid-classrgpot_1_1_s_p_c_e_pot_1afa1952301e5daa7a5e5c7536590ef2c2>`(const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`& in, :ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* out) const;
	};
.. _details-classrgpot_1_1_s_p_c_e_pot:

Detailed Documentation
~~~~~~~~~~~~~~~~~~~~~~

Flexible SPC/E with the CCL intramolecular term. Same atom order as TIP4P.

Methods
-------

.. index:: pair: function; caps
.. _doxid-classrgpot_1_1_s_p_c_e_pot_1a49fddb06599cd8535af1a7f1d526d0f0:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	virtual :ref:`PotCaps<doxid-structrgpot_1_1_pot_caps>` caps() const

Concurrency and evaluation capabilities of this potential.

Multi-threaded callers (NEB images, dimer endpoints) derive their sharing and cloning policy from this instead of hard-coded lists.

.. index:: pair: function; paramsKey
.. _doxid-classrgpot_1_1_s_p_c_e_pot_1a2382444f09cb45ae012ec396831fee6d:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	virtual uint64_t paramsKey() const

Fingerprint of the potential's parameter set.

Mixed into the result-cache key so results never cross parameter sets. Implementations hash their config field by field (see :ref:`ParamHash.hpp <doxid-_param_hash_8hpp_source>`) plus a kernel-version salt that changes whenever the numerics change. The default (0) suits parameter-free potentials whose numerics never changed.