src/gromacs/options/timeunitmanager.cpp

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  36 /*! \internal \file
  37  * \brief
  38  * Implements gmx::TimeUnitManager.
  39  *
  40  * \author Teemu Murtola <teemu.murtola@gmail.com>
  41  * \ingroup module_options
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "timeunitmanager.h"
  46
  47 #include <cstdlib>
  48
  49 #include <algorithm>
  50
  51 #include "gromacs/options/basicoptions.h"
  52 #include "gromacs/options/ioptionscontainer.h"
  53 #include "gromacs/options/options.h"
  54 #include "gromacs/options/optionsvisitor.h"
  55 #include "gromacs/utility/arrayref.h"
  56 #include "gromacs/utility/exceptions.h"
  57 #include "gromacs/utility/gmxassert.h"
  58 #include "gromacs/utility/stringutil.h"
  59
  60 namespace
  61 {
  62
  63 /*! \brief
  64  * Enum values for a time unit.
  65  *
  66  * These must correspond to the TimeUnit enum in the header!
  67  */
  68 const char* const g_timeUnits[] = { "fs", "ps", "ns", "us", "ms", "s" };
  69 /*! \brief
  70  * Scaling factors from each time unit to internal units (=picoseconds).
  71  *
  72  * These must correspond to the TimeUnit enum in the header!
  73  */
  74 const double g_timeScaleFactors[] = { 1e-3, 1, 1e3, 1e6, 1e9, 1e12 };
  75
  76 } // namespace
  77
  78 namespace gmx
  79 {
  80
  81 TimeUnitManager::TimeUnitManager() : timeUnit_(TimeUnit_Default) {}
  82
  83 TimeUnitManager::TimeUnitManager(TimeUnit unit) : timeUnit_(unit)
  84 {
  85     GMX_RELEASE_ASSERT(unit >= 0 && unit <= TimeUnit_s, "Invalid time unit");
  86 }
  87
  88 void TimeUnitManager::setTimeUnit(TimeUnit unit)
  89 {
  90     GMX_RELEASE_ASSERT(unit >= 0 && unit <= TimeUnit_s, "Invalid time unit");
  91     timeUnit_ = unit;
  92 }
  93
  94 const char* TimeUnitManager::timeUnitAsString() const
  95 {
  96     GMX_RELEASE_ASSERT(timeUnit_ >= 0 && timeUnit_ <= TimeUnit_s, "Invalid time unit");
  97     return g_timeUnits[timeUnit_];
  98 }
  99
 100 double TimeUnitManager::timeScaleFactor() const
 101 {
 102     GMX_RELEASE_ASSERT(timeUnit_ >= 0
 103                                && static_cast<size_t>(timeUnit_)
 104                                           < sizeof(g_timeScaleFactors) / sizeof(g_timeScaleFactors[0]),
 105                        "Time unit index has become out-of-range");
 106     return g_timeScaleFactors[timeUnit_];
 107 }
 108
 109 double TimeUnitManager::inverseTimeScaleFactor() const
 110 {
 111     return 1.0 / timeScaleFactor();
 112 }
 113
 114 /********************************************************************
 115  * TimeUnitBehavior
 116  */
 117
 118 TimeUnitBehavior::TimeUnitBehavior() : timeUnit_(TimeUnit_Default), timeUnitStore_(nullptr) {}
 119
 120 void TimeUnitBehavior::setTimeUnit(TimeUnit unit)
 121 {
 122     GMX_RELEASE_ASSERT(unit >= 0 && unit <= TimeUnit_s, "Invalid time unit");
 123     timeUnit_ = unit;
 124     if (timeUnitStore_ != nullptr)
 125     {
 126         *timeUnitStore_ = unit;
 127     }
 128 }
 129
 130 void TimeUnitBehavior::setTimeUnitStore(TimeUnit* store)
 131 {
 132     timeUnitStore_ = store;
 133     *store         = timeUnit();
 134 }
 135
 136 void TimeUnitBehavior::setTimeUnitFromEnvironment()
 137 {
 138     const char* const value = std::getenv("GMXTIMEUNIT");
 139     if (value != nullptr)
 140     {
 141         ArrayRef<const char* const>                 timeUnits(g_timeUnits);
 142         ArrayRef<const char* const>::const_iterator i =
 143                 std::find(timeUnits.begin(), timeUnits.end(), std::string(value));
 144         if (i == timeUnits.end())
 145         {
 146             std::string message = formatString(
 147                     "Time unit provided with environment variable GMXTIMEUNIT=%s "
 148                     "is not recognized as a valid time unit.\n"
 149                     "Possible values are: %s",
 150                     value, joinStrings(timeUnits, ", ").c_str());
 151             GMX_THROW(InvalidInputError(message));
 152         }
 153         setTimeUnit(static_cast<TimeUnit>(i - timeUnits.begin()));
 154     }
 155 }
 156
 157 void TimeUnitBehavior::addTimeUnitOption(IOptionsContainer* options, const char* name)
 158 {
 159     options->addOption(
 160             EnumOption<TimeUnit>(name).enumValue(g_timeUnits).store(&timeUnit_).description("Unit for time values"));
 161 }
 162
 163 namespace
 164 {
 165
 166 /*! \internal \brief
 167  * Option visitor that scales time options.
 168  *
 169  * \tparam FloatingPointOptionInfo  OptionInfo type for an option that provides
 170  *     isTime() and setScaleFactor() methods.
 171  *
 172  * \ingroup module_options
 173  */
 174 template<class FloatingPointOptionInfo>
 175 class TimeOptionScaler : public OptionsModifyingTypeVisitor<FloatingPointOptionInfo>
 176 {
 177 public:
 178     //! Initializes a scaler with the given factor.
 179     explicit TimeOptionScaler(double factor) : factor_(factor) {}
 180
 181     void visitSection(OptionSectionInfo* section) override
 182     {
 183         OptionsModifyingIterator iterator(section);
 184         iterator.acceptSections(this);
 185         iterator.acceptOptions(this);
 186     }
 187
 188     void visitOptionType(FloatingPointOptionInfo* option) override
 189     {
 190         if (option->isTime())
 191         {
 192             option->setScaleFactor(factor_);
 193         }
 194     }
 195
 196 private:
 197     double factor_;
 198 };
 199
 200 } // namespace
 201
 202 void TimeUnitBehavior::optionsFinishing(Options* options)
 203 {
 204     double factor = TimeUnitManager(timeUnit()).timeScaleFactor();
 205     TimeOptionScaler<DoubleOptionInfo>(factor).visitSection(&options->rootSection());
 206     TimeOptionScaler<FloatOptionInfo>(factor).visitSection(&options->rootSection());
 207     if (timeUnitStore_ != nullptr)
 208     {
 209         *timeUnitStore_ = static_cast<TimeUnit>(timeUnit_);
 210     }
 211 }
 212
 213 } // namespace gmx