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38 * Implements helper function to populate requirements from user input.
40 * \author Paul Bauer <paul.bauer.q@gmail.com>
41 * \ingroup module_coordinateio
46 #include "requirements.h"
50 #include "gromacs/options/basicoptions.h"
51 #include "gromacs/options/filenameoption.h"
52 #include "gromacs/options/ioptionscontainer.h"
53 #include "gromacs/utility/exceptions.h"
58 void OutputRequirementOptionDirector::initOptions(IOptionsContainer* options)
60 options->addOption(EnumOption<ChangeSettingType>("vel")
61 .enumValue(cChangeSettingTypeEnum)
63 .description("Save velocities from frame if possible"));
64 options->addOption(EnumOption<ChangeSettingType>("force")
65 .enumValue(cChangeSettingTypeEnum)
67 .description("Save forces from frame if possible"));
69 EnumOption<ChangeAtomsType>("atoms").enumValue(cChangeAtomsTypeEnum).store(&atoms_).description("Decide on providing new atom information from topology or using current frame atom information"));
70 options->addOption(IntegerOption("precision")
73 .storeIsSet(&setNewPrecision_)
74 .description("Set output precision to custom value"));
75 options->addOption(RealOption("starttime")
76 .store(&startTimeValue_)
77 .defaultValue(startTimeValue_)
79 .storeIsSet(&setNewStartTime_)
80 .description("Change start time for first frame"));
81 options->addOption(RealOption("timestep")
82 .store(&timeStepValue_)
83 .defaultValue(timeStepValue_)
85 .storeIsSet(&setNewTimeStep_)
86 .description("Change time between different frames"));
87 options->addOption(RealOption("box")
89 .storeVector(&newBoxVector_)
91 .storeIsSet(&setNewBox_)
92 .description("New diagonal box vector for output frame"));
95 OutputRequirements OutputRequirementOptionDirector::process() const
97 OutputRequirements requirements;
98 /* If the user has just set the values directly without setting the flags,
99 * we set the flags to state that user requested changes are there.*/
102 requirements.box = ChangeFrameInfoType::Always;
103 clear_mat(requirements.newBox);
104 for (int i = 0; i < DIM; ++i)
106 requirements.newBox[i][i] = newBoxVector_[i];
109 if (setNewPrecision_)
111 requirements.precision = ChangeFrameInfoType::Always;
112 requirements.prec = prec_;
114 if ((setNewTimeStep_ || setNewStartTime_))
116 requirements.startTimeValue = startTimeValue_;
117 requirements.timeStepValue = timeStepValue_;
118 if (setNewTimeStep_ && setNewStartTime_)
120 requirements.frameTime = ChangeFrameTimeType::Both;
122 else if (setNewTimeStep_)
124 requirements.frameTime = ChangeFrameTimeType::TimeStep;
128 requirements.frameTime = ChangeFrameTimeType::StartTime;
131 requirements.atoms = atoms_;
132 requirements.velocity = velocity_;
133 requirements.force = force_;