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36 %PostInitialisationCode
43 #include <gromacs/fileio/trx.h>
44 #include "numpy_conv.h"
73 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->x);
82 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->v);
91 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->f);
100 sipPy = array2dToNumpy(3, 3, sipCpp->box);
109 /*t_gmxvmdplugin* *vmdplugin; */
115 #include <gromacs/pbcutil/pbc.h>
116 #include "numpy_conv.h"
124 sipPy = array2dToNumpy(3, 3, sipCpp->box);
130 SIP_PYOBJECT fbox_diag {
132 sipPy = array1dToNumpy(3, sipCpp->fbox_diag);
138 SIP_PYOBJECT hbox_diag {
140 sipPy = array1dToNumpy(3, sipCpp->hbox_diag);
146 SIP_PYOBJECT mhbox_diag {
148 sipPy = array1dToNumpy(3, sipCpp->mhbox_diag);
156 double limit_distance2;
158 /*ivec tric_shift[MAX_NTRICVEC];*/
159 /*rvec tric_vec[MAX_NTRICVEC];*/
162 class TrajectoryAnalysisModuleData /NoDefaultCtors/ {
165 #include <gromacs/trajectoryanalysis/analysismodule.h>
170 virtual void finish() = 0;
173 class TrajectoryAnalysisModule {
176 #include <gromacs/trajectoryanalysis/analysismodule.h>
180 virtual void initOptions(Options *options, TrajectoryAnalysisSettings *settings) = 0;
181 virtual void optionsFinished(Options *options, TrajectoryAnalysisSettings *settings);
182 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings, const TopologyInformation &top) = 0;
183 virtual void initAfterFirstFrame(const TrajectoryAnalysisSettings &settings, const t_trxframe &fr);
184 // virtual TrajectoryAnalysisModuleDataPointer startFrames (const AnalysisDataParallelOptions &opt, const SelectionCollection &selections);
185 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, TrajectoryAnalysisModuleData *pdata ) = 0;
186 virtual void finishFrames(TrajectoryAnalysisModuleData *pdata);
187 virtual void finishAnalysis(int nframes) = 0;
188 virtual void writeOutput() = 0;
189 const char* name() const;
190 const char* description() const;
191 int datasetCount() const;
193 TrajectoryAnalysisModule(const char *name, const char *description);
195 TrajectoryAnalysisModule(const TrajectoryAnalysisModule &other);
198 %Exception gmx::InconsistentInputError(SIP_Exception) {
201 #include <gromacs/utility/exceptions.h>
206 const char *detail = sipExceptionRef.what();
209 PyErr_SetString(sipException_gmx_InconsistentInputError, detail);
214 class TrajectoryAnalysisCommandLineRunner {
216 #include <gromacs/trajectoryanalysis/cmdlinerunner.h>
220 TrajectoryAnalysisCommandLineRunner(TrajectoryAnalysisModule *module);
221 int run(SIP_PYLIST) throw (gmx::InconsistentInputError);
223 int argc = PyList_GET_SIZE(a0);
225 char **argv = new char *[argc + 1];
228 for (int a = 0; a < argc; ++a)
230 PyObject *arg_obj = PyList_GET_ITEM(a0, a);
231 const char *arg = sipString_AsLatin1String(&arg_obj);
243 argv[a] = const_cast<char *>(arg);
249 sipCpp->run(argc, argv);
250 } catch (gmx::InconsistentInputError &e) {
252 PyErr_SetString(sipException_gmx_InconsistentInputError, e.what());
256 TrajectoryAnalysisCommandLineRunner(const TrajectoryAnalysisCommandLineRunner &other);