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39 #include <gromacs/trajectory/trajectoryframe.h>
40 #include "numpy_conv.h"
62 SIP_PYOBJECT x /NoSetter/ {
64 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->x);
68 SIP_PYOBJECT v /NoSetter/ {
70 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->v);
74 SIP_PYOBJECT f /NoSetter/ {
76 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->f);
80 SIP_PYOBJECT box /NoSetter/ {
82 sipPy = array2dToNumpy(3, 3, sipCpp->box);
88 SIP_PYOBJECT index /NoSetter/ {
90 sipPy = array1dToNumpy(sipCpp->natoms, sipCpp->index);
98 #include <gromacs/pbcutil/pbc.h>
99 #include "numpy_conv.h"
105 SIP_PYOBJECT box /NoSetter/ {
107 sipPy = array2dToNumpy(3, 3, sipCpp->box);
110 SIP_PYOBJECT fbox_diag /NoSetter/ {
112 sipPy = array1dToNumpy(3, sipCpp->fbox_diag);
115 SIP_PYOBJECT hbox_diag /NoSetter/ {
117 sipPy = array1dToNumpy(3, sipCpp->hbox_diag);
120 SIP_PYOBJECT mhbox_diag /NoSetter/ {
122 sipPy = array1dToNumpy(3, sipCpp->mhbox_diag);
127 /*ivec tric_shift[MAX_NTRICVEC];*/
128 /*rvec tric_vec[MAX_NTRICVEC];*/
131 class AnalysisDataParallelOptions /NoDefaultCtors/ {
133 #include <gromacs/analysisdata/paralleloptions.h>
136 AnalysisDataParallelOptions();
139 class TrajectoryAnalysisModuleDataPointer;
140 class TrajectoryAnalysisModuleData /NoDefaultCtors/ {
142 #include <gromacs/trajectoryanalysis/analysismodule.h>
147 virtual void finish() = 0;
150 class TrajectoryAnalysisModulePointer;
151 class TrajectoryAnalysisModule /VirtualErrorHandler=vehandler/ {
153 #include <gromacs/trajectoryanalysis/analysismodule.h>
157 virtual void initOptions(IOptionsContainer *options, TrajectoryAnalysisSettings *settings) = 0;
158 virtual void optionsFinished(TrajectoryAnalysisSettings *settings);
159 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings, const TopologyInformation &top) = 0;
160 virtual void initAfterFirstFrame(const TrajectoryAnalysisSettings &settings, const t_trxframe &fr);
161 // Discarding the virtual for now
162 std::unique_ptr<TrajectoryAnalysisModuleData> startFrames (const AnalysisDataParallelOptions &opt, const SelectionCollection &selections);
163 virtual void analyzeFrame(int frnr, const t_trxframe &fr /NoCopy/, t_pbc *pbc, TrajectoryAnalysisModuleData *pdata ) = 0;
164 virtual void finishFrames(TrajectoryAnalysisModuleData *pdata);
165 virtual void finishAnalysis(int nframes) = 0;
166 virtual void writeOutput() = 0;
167 int datasetCount() const;
168 void finishFrameSerial(int frameIndex);
169 AbstractAnalysisData& datasetFromIndex(int index) const;
170 AbstractAnalysisData& datasetFromName(const char *name) const;
172 TrajectoryAnalysisModule();
174 TrajectoryAnalysisModule(const TrajectoryAnalysisModule &other);