src/gromacs/coordinateio/enums.h

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  35 /*! \file
  36  * \brief
  37  * Enum class defining the different requirements that outputadapters
  38  * have for the output file type. OutputManager objects can only be built
  39  * with OutputAdapters whose requirements can be implemented with the available input.
  40  *
  41  * \author Paul Bauer <paul.bauer.q@gmail.com>
  42  * \libinternal
  43  * \ingroup module_coordinateio
  44  */
  45 #ifndef GMX_COORDINATEIO_ENUMS_H
  46 #define GMX_COORDINATEIO_ENUMS_H
  47
  48 namespace gmx
  49 {
  50
  51 /*!\brief
  52  * The enums here define the flags specifying the requirements
  53  * of different outputadapter modules.
  54  *
  55  * When building the object for deciding on the output to a new coordinate file,
  56  * the CoordinateFile object needs to be able to validate that the dependencies of
  57  * attached IOutputAdapters are fulfilled. Classes and interfaces that use
  58  * the enum can check their dependencies against the information encoded in the
  59  * flags and can then perform an appropriate reaction if there is a mismatch.
  60  * \todo Use std::bitset<16> for the entries.
  61  *
  62  * \libinternal
  63  * \ingroup module_coordinateio
  64  *
  65  */
  66 enum class CoordinateFileFlags : unsigned long
  67 {
  68     /*! \brief
  69      * Base setting that says that the module has no requirements.
  70      *
  71      * Sets the flags to default setting to make sure all output methods
  72      * are supported.
  73      */
  74     Base = 1 << 0,
  75     /*! \brief
  76      * Requires output method to support force output.
  77      *
  78      * If set, only output methods supporting writing of forces will work,
  79      * others will generate an invalid input error.
  80      */
  81     RequireForceOutput = 1 << 1,
  82     /*! \brief
  83      * Requires output method to support velocity output.
  84      *
  85      * If set, only writing to files that support velocity output will succeed.
  86      * Other writing methods will generate an error.
  87      */
  88     RequireVelocityOutput = 1 << 2,
  89     /*! \brief
  90      * Requires support for connection information in output format.
  91      *
  92      * If set, only file output that supports writing of connection information will succeed.
  93      * This means for now that only PDB and TNG files can be written. Other file writing
  94      * methods will fail.
  95      */
  96     RequireAtomConnections = 1 << 3,
  97     /*! \brief
  98      * Requires that output format supports the writing of atom information to the file.
  99      *
 100      * If set, files will only be written if they can output the information from t_atoms
 101      * and otherwise create an error while writing.
 102      */
 103     RequireAtomInformation = 1 << 4,
 104     /*! \brief
 105      * Requires that output format supports writing user-specified output precision.
 106      *
 107      * If set, output will only be written if the format supports the writing
 108      * of custom precision of the included data.
 109      */
 110     RequireChangedOutputPrecision = 1 << 5,
 111     /*! \brief
 112      * Requires that output format supports writing time to the file.
 113      */
 114     RequireNewFrameStartTime = 1 << 6,
 115     /*! \brief
 116      * Requires that output format supports writing time to the file.
 117      */
 118     RequireNewFrameTimeStep = 1 << 7,
 119     /*! \brief
 120      * Requires that output format supports writing box information.
 121      */
 122     RequireNewBox = 1 << 8,
 123     /*! \brief
 124      * Requires output to support changes to selection of coordinates.
 125      *
 126      * Default for most methods, will need to be able to write coordinates to
 127      * output file or generate an error.
 128      */
 129     RequireCoordinateSelection = 1 << 9,
 130     //! Needed for enumeration array.
 131     Count
 132 };
 133
 134 //! Conversion of flag to its corresponding unsigned long value.
 135 inline unsigned long convertFlag(CoordinateFileFlags flag)
 136 {
 137     return static_cast<unsigned long>(flag);
 138 }
 139
 140 //! Enum class for setting basic flags in a t_trxframe
 141 enum class ChangeSettingType : int
 142 {
 143     PreservedIfPresent,
 144     Always,
 145     Never,
 146     Count
 147 };
 148
 149 //! Enum class for t_atoms settings
 150 enum class ChangeAtomsType
 151 {
 152     PreservedIfPresent,
 153     AlwaysFromStructure,
 154     Never,
 155     Always,
 156     Count
 157 };
 158
 159 //! Enum class for setting fields new or not.
 160 enum class ChangeFrameInfoType
 161 {
 162     PreservedIfPresent,
 163     Always,
 164     Count
 165 };
 166
 167 //! Enum class for setting frame time from user input.
 168 enum class ChangeFrameTimeType
 169 {
 170     PreservedIfPresent,
 171     StartTime,
 172     TimeStep,
 173     Both,
 174     Count
 175 };
 176
 177 } // namespace gmx
 178
 179 #endif