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  4. mdanalysis.AccumulationMapIndex
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How to use the mdanalysis.AccumulationMapIndex function in MDAnalysis

To help you get started, we’ve selected a few MDAnalysis examples, based on popular ways it is used in public projects.

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github maxscheurer / pycontact / mdanalysis.py View on Github external
def human_readable_title(self):
        total = []
        for key in [self.key1, self.key2]:
            titleDict = {}
            counter = 0
            for item in key:
                titleDict[AccumulationMapIndex.mapping[counter]] = (item if item != "none" else "")
                counter += 1
            residueString = "%s%s" % (titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.resname]],
                                      str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.resid]]))
            atomIndexString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.index],
                                          str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.index]])) if
                               titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.index]] != "" else "")
            atomNameString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.name],
                                         str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.name]])) if
                              titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.name]] != "" else "")
            segnameString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.segid],
                                        str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.segid]])) if
                             titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.segid]] != "" else "")
            list = [residueString, atomIndexString, atomNameString, segnameString]
            finishedList = []
            for string in list:
                if string != "":
                    finishedList.append(string)
            finishedString = " , ".join(finishedList)
            total.append(finishedString)
        return " - ".join(total)
github maxscheurer / pycontact / mdanalysis.py View on Github external
for key in [self.key1, self.key2]:
            titleDict = {}
            counter = 0
            for item in key:
                titleDict[AccumulationMapIndex.mapping[counter]] = (item if item != "none" else "")
                counter += 1
            residueString = "%s%s" % (titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.resname]],
                                      str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.resid]]))
            atomIndexString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.index],
                                          str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.index]])) if
                               titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.index]] != "" else "")
            atomNameString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.name],
                                         str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.name]])) if
                              titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.name]] != "" else "")
            segnameString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.segid],
                                        str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.segid]])) if
                             titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.segid]] != "" else "")
            list = [residueString, atomIndexString, atomNameString, segnameString]
            finishedList = []
            for string in list:
                if string != "":
                    finishedList.append(string)
            finishedString = " , ".join(finishedList)
            total.append(finishedString)
        return " - ".join(total)
github maxscheurer / pycontact / mdanalysis.py View on Github external
def human_readable_title(self):
        total = []
        for key in [self.key1, self.key2]:
            titleDict = {}
            counter = 0
            for item in key:
                titleDict[AccumulationMapIndex.mapping[counter]] = (item if item != "none" else "")
                counter += 1
            residueString = "%s%s" % (titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.resname]],
                                      str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.resid]]))
            atomIndexString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.index],
                                          str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.index]])) if
                               titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.index]] != "" else "")
            atomNameString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.name],
                                         str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.name]])) if
                              titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.name]] != "" else "")
            segnameString = ("%s %s" % (AccumulationMapIndex.mapping[AccumulationMapIndex.segid],
                                        str(titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.segid]])) if
                             titleDict[AccumulationMapIndex.mapping[AccumulationMapIndex.segid]] != "" else "")
            list = [residueString, atomIndexString, atomNameString, segnameString]
            finishedList = []
            for string in list:
                if string != "":

MDAnalysis

An object-oriented toolkit to analyze molecular dynamics trajectories.

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