src/gromacs/selection/selectionoptionbehavior.h

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  35 /*! \file
  36  * \brief
  37  * Declares gmx::SelectionOptionBehavior.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \inpublicapi
  41  * \ingroup module_selection
  42  */
  43 #ifndef GMX_SELECTION_SELECTIONOPTIONBEHAVIOR_H
  44 #define GMX_SELECTION_SELECTIONOPTIONBEHAVIOR_H
  45
  46 #include <string>
  47
  48 #include "gromacs/options/ioptionsbehavior.h"
  49 #include "gromacs/utility/classhelpers.h"
  50
  51 struct gmx_mtop_t;
  52
  53 namespace gmx
  54 {
  55
  56 class IOptionsContainer;
  57 class Options;
  58 class SelectionCollection;
  59
  60 /*! \brief
  61  * Provides topology information to SelectionOptionBehavior.
  62  *
  63  * Modules that use SelectionOptionBehavior need to implement this interface
  64  * to provide functionality to load topology information for use with the
  65  * selections.
  66  *
  67  * If future need arises to use similar information elsewhere, this can be
  68  * moved to, e.g., the topology module, but for now it is here for simplicity.
  69  * Also, if/when there will be more modules that use this, we can identify
  70  * common code from those users and possibly provide a shared implementation
  71  * (e.g., in the form of another IOptionsBehavior), but currently there are too
  72  * few users to identify any useful reusable functionality from the callers.
  73  *
  74  * \see SelectionCollection::setTopology().
  75  *
  76  * \inpublicapi
  77  * \ingroup module_selection
  78  */
  79 class ITopologyProvider
  80 {
  81 public:
  82     /*! \brief
  83      * Returns the topology to use.
  84      *
  85      * \param[in] required  Whether the topology is required by the caller.
  86      *
  87      * Can return NULL if \p required is `false` and the topology is not
  88      * provided by the user.
  89      * If \p required is `true`, should throw an error if the topology
  90      * cannot be loaded.
  91      *
  92      * This method may get called multiple times, potentially with
  93      * different values of \p required.  Subsequent calls should just
  94      * return the same topology that was loaded in the first call.
  95      */
  96     virtual gmx_mtop_t* getTopology(bool required) = 0;
  97     /*! \brief
  98      * Returns the number of atoms.
  99      *
 100      * This method is only called if getTopology() returns NULL.
 101      * It should return the number of atoms that at most need to be
 102      * selected by the selections.
 103      */
 104     virtual int getAtomCount() = 0;
 105
 106 protected:
 107     virtual ~ITopologyProvider();
 108 };
 109
 110 /*! \brief
 111  * Options behavior to allow using SelectionOptions.
 112  *
 113  * This behavior wraps SelectionOptionManager, as well as all calls to
 114  * SelectionCollection up to and including selection compilation.
 115  *
 116  * To use selections through SelectionOption options in a
 117  * ICommandLineOptionsModule, you need to
 118  *  * create a SelectionCollection object,
 119  *  * implement ITopologyProvider to return the topology or number of atoms
 120  *    to be used with the selections,
 121  *  * create and add a SelectionOptionBehavior, and call initOptions() to add
 122  *    common options for selection control,
 123  *  * use SelectionOption options to specify the selections used, and
 124  *  * evaluate the selections when running the module for the desired sets of
 125  *    coordinates (see SelectionCollection::evaluate()).
 126  *
 127  * The SelectionOptionBehavior provides the following functionalities to the
 128  * module:
 129  *  * Creates SelectionOptionManager and manages all calls to it.
 130  *  * Creates an option to provide an `ndx` file, and loads it when necessary.
 131  *  * Creates options to control general aspects of selections (see
 132  *    SelectionCollection::initOptions()), as well as a generic option to
 133  *    provide selections from a file.
 134  *  * After all options have been processed, provides an interactive
 135  *    command-line prompt for any missing selections.
 136  *  * Compiles the selections.
 137  *
 138  * The behavior needs to be added before any options are created.
 139  *
 140  * \inpublicapi
 141  * \ingroup module_selection
 142  */
 143 class SelectionOptionBehavior : public IOptionsBehavior
 144 {
 145 public:
 146     /*! \brief
 147      * Creates a behavior to use selections.
 148      *
 149      * \param[in,out] selections  Selection collection to use.
 150      * \param[in]     topologyProvider  Callback to load/provide topology
 151      *     information to selections when required.
 152      *
 153      * The methods in \p topologyProvider are called after all options have
 154      * been parsed and finished, so the caller can, e.g., load the topology
 155      * from a file specified by a file option.
 156      */
 157     SelectionOptionBehavior(SelectionCollection* selections, ITopologyProvider* topologyProvider);
 158     ~SelectionOptionBehavior() override;
 159
 160     /*! \brief
 161      * Add common options for controlling selections.
 162      *
 163      * This method is separate from the constructor so that the caller can
 164      * control the order of options better.
 165      */
 166     void initOptions(IOptionsContainer* options);
 167
 168     // From IOptionsBehavior
 169     void initBehavior(Options* options) override;
 170     void optionsFinishing(Options* /*options*/) override {}
 171     void optionsFinished() override;
 172
 173 private:
 174     class Impl;
 175
 176     PrivateImplPointer<Impl> impl_;
 177 };
 178
 179
 180 } // namespace gmx
 181
 182 #endif