externalpotential.dot

digraph{

  graph [splines=ortho, nodesep=1]
  node [fontname="Ubuntu",fontsize="10",shape=record];
  edge [fontsize="10",labelfontsize="20"];

  IExternalPotential [
    label="{\<\<Interface\>\> \n IExternalPotential||"
        +"+ virtual init(state, ParameterSet, AtomSet)\l"
        +"+ virtual reinit(state)\l"
        +"+ virtual calculate(state, step)\l"
        +"+ virutal this_step(step:int)\l"
        +"+ virtual result():ExternalPotentialResult\l"
        +"+ virtual set_parallelization(\l"
        + "Parallel:ParallelizationInfrastructure)\r"
        +"+ virtual finish()\l"
        +"}"
    ];

  ExternalPotentialResult [
    label="{ExternalPotentialResult|"
        + "- potential: real\l"
        + "- force:vector\<RVec\>\l"
        + "- affected_atoms: shared_ptr\<AtomSet\>\l"
        + "- virial:real\l|"
        +"}"
    ]

  ExternalPotentialHelpers [
    label="{ExternalPotentialHelpers|"
        + "-impl\l|"
        +"+ sum_reduce_potential_virial()\l"
        +" # read_input()\l"
        +" # set_atom_properties(t_mdatoms * mdatoms, gmx_localtop_t * toplogy_loc);\l"
        +" # AtomSetCoordinates(const rvec x[], int group_index);\l"
        +" # single_atom_properties()\l"
        +" # broadcast_internal()\l}"
    ];

  AtomProperties [label="{AtomProperties||}"];

  Foo [label="{SomeConcretePotential}" ];
  FooInfo [label="{SomeConcretePotentialInfo|"
          + "+ static name:string\l"
          + "+ static create:ModuleCreator\l"
          + "+ static shortDescription:string\l"
          + "+ static numberIndexGroups:int\l}"
          ]

  ExternalPotentialManager [
    label=
        "{ExternalPotentialManager|"
        + "- vector\<IExternalPotential\>\l"
        + "- modules_:Modules\l|"
        + "+ init()\l"
        + "+ calculate()\l"
        + "+ add_results()\l"
        + "+ set_parallelization()\l"
        + "+ finish()\l}"
    ];

    AtomSet [
    label=
        "{AtomSet|"
        + "+ AtomSet(natoms:int, index:vector\<int\>,
            global_to_local: gmx_ga2la_t *)\r"
        + "+ reinit(ga2la: gmx_ga2la_t *)\l"
        + "}"
    ]

    AtomSetManager [
    label=
        "{AtomSetManager|"
        + " - vector<AtomSets>|"
        + "+ reinit(ga2la: gmx_ga2la_t *)\l"
        + "+ finish()\l}"
        ];

  Modules [label="{Modules|"
    + " + module: std::map\<ModuleName, ModuleProperties\> \l"
    + " \<\<typedef\>\> ModuleName:string\l| }"
    ];
  ModuleProperties [label="{ModuleProperties|"
          + "+ \<\<typedef\>\> unique_ptr\<IExternalPotential\> (* ModuleCreator) ()\l"
          + "+ create:ModuleCreator\l"
          + "+ shortDescription:string\l"
          + "+ numberIndexGroups:int\l}"
          ]
  ParallelizationInfrastructure [
    label="{ParallelizationInfrastructure|"
    + "|"
    + "+ cr()\l"
    + "+ sum_reduce()\l"
    + "+ broadcast()\l"
    + "+ isMaster()\l"
    + "+ from_buffer()\l"
    + "+ to_buffer()\l"
    + "}"];

  edge[arrowhead = "odiamond"];

  IExternalPotential -> ExternalPotentialManager;
  AtomSet -> AtomSetManager;
  ModuleProperties -> Modules;

  edge[arrowhead = "empty"];
  Foo ->IExternalPotential;
  Foo ->ExternalPotentialHelpers;
  edge[arrowhead = "vee", style = "dashed"];
  IExternalPotential -> ExternalPotentialResult ;
  ExternalPotentialManager -> ExternalPotentialResult;
  IExternalPotential -> AtomSet;
  ExternalPotentialManager -> Modules;
  ExternalPotentialResult -> AtomSet;
  ExternalPotentialHelpers -> AtomProperties;
  FooInfo -> Modules [label="registerExternalPotentialModules"];
  IExternalPotential -> ParallelizationInfrastructure;

}