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2025-dev-20241002-88a4191
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Gromacs
2025-dev-20241002-88a4191
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#include <gromacs/topology/atoms.h>
Single particle in a simulation.
Public Member Functions | |
| void | serializeParticle (gmx::ISerializer *serializer) |
| Write info to serializer. | |
| real | m () const |
| Access mass. A state. | |
| real | q () const |
| Access charge. A state. | |
| unsigned short | type () const |
| Access atom type. A state. | |
| real | mB () const |
| Access mass. B state. | |
| real | qB () const |
| Access charge. B state. | |
| unsigned short | typeB () const |
| Access atom type. B state. | |
| std::string | particleName () const |
| Access particle name. | |
| std::string | particleTypeNameA () const |
| Access type name for state A. | |
| std::string | particleTypeNameB () const |
| Access type name for state B if it exists. | |
| ParticleType | ptype () const |
| Access particle type. | |
| gmx::Index | resind () const |
| Access residue index. | |
| int | atomnumber () const |
| Access atomic number. | |
| std::string | elem () const |
| Access element name. | |
| bool | haveMass () const |
| Do we have mass? | |
| bool | haveCharge () const |
| Do we have charge? | |
| bool | haveType () const |
| Do we have type? | |
| bool | haveParticleName () const |
| Do we have particle name set? | |
| bool | haveParticleTypeName () const |
| Do we have the particle type name set. | |
| bool | haveBStateForAll () const |
| Do we have B state? | |
| SimulationParticle (const std::optional< ParticleMass > mass, const std::optional< ParticleCharge > charge, const std::optional< ParticleTypeValue > particleTypeValue, const std::optional< ParticleTypeName > particleTypeName, NameHolder particleName, ParticleType particleType, gmx::Index residueIndex, int atomicNumber, const std::string &elementName) | |
| Constructor with complete information. A and B states are equivalent. | |
| SimulationParticle (gmx::ISerializer *serializer, const StringTable &table) | |
| Construct new datastructure from deserialization. | |
| SimulationParticle (const SimulationParticle &)=default | |
| Copy constructor. | |
| SimulationParticle & | operator= (const SimulationParticle &)=default |
| Copy assignment. | |
| SimulationParticle (SimulationParticle &&)=default | |
| Default move constructor. | |
| SimulationParticle & | operator= (SimulationParticle &&)=default |
| Default move assignment. | |
1.8.5