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36 %PostInitialisationCode
43 #include <gromacs/fileio/trx.h>
44 #include "numpy_conv.h"
72 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->x);
81 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->v);
90 sipPy = array2dToNumpy(sipCpp->natoms, 3, sipCpp->f);
99 sipPy = array2dToNumpy(3, 3, sipCpp->box);
108 /*t_gmxvmdplugin* *vmdplugin; */
114 #include <gromacs/pbcutil/pbc.h>
115 #include "numpy_conv.h"
123 sipPy = array2dToNumpy(3, 3, sipCpp->box);
129 SIP_PYOBJECT fbox_diag {
131 sipPy = array1dToNumpy(3, sipCpp->fbox_diag);
137 SIP_PYOBJECT hbox_diag {
139 sipPy = array1dToNumpy(3, sipCpp->hbox_diag);
145 SIP_PYOBJECT mhbox_diag {
147 sipPy = array1dToNumpy(3, sipCpp->mhbox_diag);
155 double limit_distance2;
157 /*ivec tric_shift[MAX_NTRICVEC];*/
158 /*rvec tric_vec[MAX_NTRICVEC];*/
161 class TrajectoryAnalysisModuleData /NoDefaultCtors/ {
164 #include <gromacs/trajectoryanalysis/analysismodule.h>
169 virtual void finish() = 0;
172 class TrajectoryAnalysisModule {
175 #include <gromacs/trajectoryanalysis/analysismodule.h>
179 virtual void initOptions(Options *options, TrajectoryAnalysisSettings *settings) = 0;
180 virtual void optionsFinished(Options *options, TrajectoryAnalysisSettings *settings);
181 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings, const TopologyInformation &top) = 0;
182 virtual void initAfterFirstFrame(const TrajectoryAnalysisSettings &settings, const t_trxframe &fr);
183 // virtual TrajectoryAnalysisModuleDataPointer startFrames (const AnalysisDataParallelOptions &opt, const SelectionCollection &selections);
184 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, TrajectoryAnalysisModuleData *pdata ) = 0;
185 virtual void finishFrames(TrajectoryAnalysisModuleData *pdata);
186 virtual void finishAnalysis(int nframes) = 0;
187 virtual void writeOutput() = 0;
188 const char* name() const;
189 const char* description() const;
190 int datasetCount() const;
192 TrajectoryAnalysisModule(const char *name, const char *description);
194 TrajectoryAnalysisModule(const TrajectoryAnalysisModule &other);
197 %Exception gmx::InconsistentInputError(SIP_Exception) {
200 #include <gromacs/utility/exceptions.h>
205 const char *detail = sipExceptionRef.what();
208 PyErr_SetString(sipException_gmx_InconsistentInputError, detail);
213 class TrajectoryAnalysisCommandLineRunner {
215 #include <gromacs/trajectoryanalysis/cmdlinerunner.h>
219 TrajectoryAnalysisCommandLineRunner(TrajectoryAnalysisModule *module);
220 int run(SIP_PYLIST) throw (gmx::InconsistentInputError);
222 int argc = PyList_GET_SIZE(a0);
224 char **argv = new char *[argc + 1];
227 for (int a = 0; a < argc; ++a)
229 PyObject *arg_obj = PyList_GET_ITEM(a0, a);
230 const char *arg = sipString_AsLatin1String(&arg_obj);
242 argv[a] = const_cast<char *>(arg);
248 sipCpp->run(argc, argv);
249 } catch (gmx::InconsistentInputError &e) {
251 PyErr_SetString(sipException_gmx_InconsistentInputError, e.what());
255 TrajectoryAnalysisCommandLineRunner(const TrajectoryAnalysisCommandLineRunner &other);