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36 %PostInitialisationCode
48 class SelectionPosition /NoDefaultCtors/ {
50 #include "gromacs/selection/selection.h"
58 sipRes = array1dToNumpy(3, sipCpp->x());
62 sipRes = array1dToNumpy(3, sipCpp->v());
66 sipRes = array1dToNumpy(3, sipCpp->f());
71 SIP_PYOBJECT atomIndices();
73 sipRes = iarray1dToNumpy(sipCpp->atomIndices().size(), sipCpp->atomIndices().data());
87 #include "gromacs/selection/selection.h"
88 #include "numpy_conv.h"
94 bool __eq__(const Selection&);
95 bool __ne__(const Selection&);
97 const char* selectionText();
102 SIP_PYOBJECT atomIndices();
104 sipRes = iarray1dToNumpy(sipCpp->atomIndices().size(), sipCpp->atomIndices().data());
107 SelectionPosition position(int);
108 SIP_PYOBJECT coordinates();
110 sipRes = array2dToNumpy(sipCpp->coordinates().size(), 3, sipCpp->coordinates().data());
112 bool hasVelocities();
113 SIP_PYOBJECT velocities();
115 sipRes = array2dToNumpy(sipCpp->velocities().size(), 3, sipCpp->velocities().data());
118 SIP_PYOBJECT forces();
120 sipRes = array2dToNumpy(sipCpp->forces().size(), 3, sipCpp->forces().data());
122 SIP_PYOBJECT masses();
124 sipRes = array1dToNumpy(sipCpp->masses().size(), sipCpp->masses().data());
126 SIP_PYOBJECT charges();
128 sipRes = array1dToNumpy(sipCpp->charges().size(), sipCpp->charges().data());
130 SIP_PYOBJECT refIds();
132 sipRes = iarray1dToNumpy(sipCpp->refIds().size(), sipCpp->refIds().data());
134 SIP_PYOBJECT mappedIds();
136 sipRes = iarray1dToNumpy(sipCpp->mappedIds().size(), sipCpp->mappedIds().data());
138 bool isCoveredFractionDynamic();
139 double coveredFraction();
140 bool initCoveredFraction(e_coverfrac_t);
141 void setEvaluateVelocities(bool);
142 void setEvaluateForces(bool);
143 void setOriginalId(int, int);