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39 #include <gromacs/fileio/trx.h>
69 rvecs *arr = new rvecs(sipCpp->x, sipCpp->natoms);
70 sipPy = sipConvertFromNewType(arr, sipType_rvecs, NULL);
79 rvecs *arr = new rvecs(sipCpp->v, sipCpp->natoms);
80 sipPy = sipConvertFromNewType(arr, sipType_rvecs, NULL);
89 rvecs *arr = new rvecs(sipCpp->f, sipCpp->natoms);
90 sipPy = sipConvertFromNewType(arr, sipType_rvecs, NULL);
99 Matrix *mat = new Matrix(sipCpp->box);
100 sipPy = sipConvertFromNewType(mat, sipType_Matrix, NULL);
109 /*t_gmxvmdplugin* *vmdplugin; */
115 #include <gromacs/pbcutil/pbc.h>
124 Matrix *mat = new Matrix(sipCpp->box);
125 sipPy = sipConvertFromNewType(mat, sipType_Matrix, NULL);
133 py_rvec *vec = new py_rvec(sipCpp->fbox_diag);
134 sipPy = sipConvertFromNewType(vec, sipType_py_rvec, NULL);
142 py_rvec *vec = new py_rvec(sipCpp->fbox_diag);
143 sipPy = sipConvertFromNewType(vec, sipType_py_rvec, NULL);
151 py_rvec *vec = new py_rvec(sipCpp->mhbox_diag);
152 sipPy = sipConvertFromNewType(vec, sipType_py_rvec, NULL);
160 double limit_distance2;
162 /*ivec tric_shift[MAX_NTRICVEC];*/
163 /*rvec tric_vec[MAX_NTRICVEC];*/
166 class TrajectoryAnalysisModuleData /NoDefaultCtors/ {
169 #include <gromacs/trajectoryanalysis/analysismodule.h>
174 virtual void finish() = 0;
177 class TrajectoryAnalysisModule {
180 #include <gromacs/trajectoryanalysis/analysismodule.h>
184 virtual void initOptions(Options *options, TrajectoryAnalysisSettings *settings) = 0;
185 virtual void optionsFinished(Options *options, TrajectoryAnalysisSettings *settings);
186 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings, const TopologyInformation &top) = 0;
187 virtual void initAfterFirstFrame(const TrajectoryAnalysisSettings &settings, const t_trxframe &fr);
188 // virtual TrajectoryAnalysisModuleDataPointer startFrames (const AnalysisDataParallelOptions &opt, const SelectionCollection &selections);
189 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, TrajectoryAnalysisModuleData *pdata ) = 0;
190 virtual void finishFrames(TrajectoryAnalysisModuleData *pdata);
191 virtual void finishAnalysis(int nframes) = 0;
192 virtual void writeOutput() = 0;
193 const char* name() const;
194 const char* description() const;
195 int datasetCount() const;
197 TrajectoryAnalysisModule(const char *name, const char *description);
199 TrajectoryAnalysisModule(const TrajectoryAnalysisModule &other);
202 %Exception gmx::InconsistentInputError(SIP_Exception) {
205 #include <gromacs/utility/exceptions.h>
211 const char *detail = sipExceptionRef.what();
214 PyErr_SetString(sipException_gmx_InconsistentInputError, detail);
219 class TrajectoryAnalysisCommandLineRunner {
221 #include <gromacs/trajectoryanalysis/cmdlinerunner.h>
225 TrajectoryAnalysisCommandLineRunner(TrajectoryAnalysisModule *module);
226 int run(SIP_PYLIST) throw (gmx::InconsistentInputError);
228 int argc = PyList_GET_SIZE(a0);
230 char **argv = new char *[argc + 1];
233 for (int a = 0; a < argc; ++a)
235 PyObject *arg_obj = PyList_GET_ITEM(a0, a);
236 const char *arg = sipString_AsLatin1String(&arg_obj);
248 argv[a] = const_cast<char *>(arg);
254 sipCpp->run(argc, argv);
255 } catch (gmx::InconsistentInputError &e) {
257 PyErr_SetString(sipException_gmx_InconsistentInputError, e.what());
261 TrajectoryAnalysisCommandLineRunner(const TrajectoryAnalysisCommandLineRunner &other);