| /dports/science/py-molmod/molmod-1.4.8/molmod/ |
| H A D | molecules.py | 35 from molmod.unit_cells import UnitCell
96 unit_cell = ReadOnlyAttribute(UnitCell, doc="description of the periodic "
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| H A D | transformations.py | 38 from molmod.unit_cells import UnitCell
130 elif isinstance(x, UnitCell):
284 elif isinstance(x, UnitCell):
285 return UnitCell(np.dot(self.r, x.matrix), x.active)
416 elif isinstance(x, UnitCell):
417 return UnitCell(np.dot(self.r, x.matrix), x.active)
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| H A D | binning.py | 40 from molmod.unit_cells import UnitCell
131 grid_cell = UnitCell(np.array([
136 elif isinstance(grid, UnitCell):
148 integer_cell = UnitCell(integer_matrix, unit_cell.active)
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| H A D | unit_cells.py | 37 class UnitCell(ReadOnly): class
200 return UnitCell(self.matrix[:,order], self.active[order])
299 return UnitCell(matrix, active)
308 return UnitCell(matrix, active)
317 return UnitCell(matrix, active)
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| /dports/science/py-molmod/molmod-1.4.8/molmod/io/ |
| H A D | crystal.py | 32 from molmod import UnitCell, Molecule
71 self.unit_cell = UnitCell(vectors.transpose())
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| /dports/science/py-molmod/molmod-1.4.8/molmod/test/ |
| H A D | test_molecules.py | 123 uc = UnitCell.from_parameters3(
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| H A D | test_toyff.py | 192 unit_cell = UnitCell(
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| H A D | test_binning.py | 145 unit_cell = UnitCell.from_parameters3(
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| H A D | test_unit_cells.py | 44 result = UnitCell(np.random.uniform(-scale, scale, (3, 3)), active)
57 uc = UnitCell.from_parameters3(in_lengths, in_angles)
150 uc0 = UnitCell(np.identity(3, float), np.zeros(3,bool))
158 uc = UnitCell(np.identity(3,float)*3)
189 uc = UnitCell(np.identity(3, float))
195 uc = UnitCell(np.identity(3,float)*3)
220 uc = UnitCell(np.identity(3, float), np.array([True, True, False]))
321 uc = UnitCell(np.array([
446 uc = UnitCell(matrix)
465 uc = UnitCell(matrix)
[all …]
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/viewer/ |
| H A D | Jmol.properties | 362 bug fix: UnitCell transform should be included in COMPARE FRAME
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/symmetry/ |
| H A D | SymmetryOperation.java | 899 V3[] rotateAxes(V3[] vectors, UnitCell unitcell, P3 ptTemp, M3 mTemp) { in rotateAxes()
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| H A D | UnitCell.java | 61 class UnitCell extends SimpleUnitCell implements Cloneable { class
80 private UnitCell() { in UnitCell() method in UnitCell
93 static UnitCell fromOABC(T3[] oabc, boolean setRelative) { in fromOABC()
94 UnitCell c = new UnitCell(); in fromOABC()
113 public static UnitCell fromParams(float[] params, boolean setRelative) { in fromParams()
114 UnitCell c = new UnitCell(); in fromParams()
516 public boolean isSameAs(UnitCell uc) { in isSameAs()
821 public static UnitCell cloneUnitCell(UnitCell uc) { in cloneUnitCell()
822 UnitCell ucnew = null; in cloneUnitCell()
824 ucnew = (UnitCell) uc.clone(); in cloneUnitCell()
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| H A D | SpaceGroup.java | 1713 int getSiteMultiplicity(P3 pt, UnitCell unitCell) { in getSiteMultiplicity()
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| H A D | Symmetry.java | 82 private UnitCell unitCell;
430 unitCell = UnitCell.fromParams(unitCellParams, setRelative); in setUnitCell()
506 unitCell = UnitCell.fromParams(new float[] { 1, 1, 1, 90, 90, 90 }, true); in getTensor()
590 unitCell = UnitCell.fromOABC(oabc, setRelative); in getUnitCell()
738 unitCell = UnitCell.fromOABC(oabc, false); in toFromPrimitive()
849 unitCell = UnitCell.cloneUnitCell(uc.unitCell); in setUnitCell()
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| /dports/graphics/digikam/digikam-7.4.0/core/libs/dngwriter/extra/dng_sdk/ |
| H A D | dng_area_task.cpp | 163 dng_point unitCell = UnitCell (); in FindTileSize()
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| H A D | dng_area_task.h | 106 virtual dng_point UnitCell () const in UnitCell() function
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| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | AngleCmd.h | 121 const UnitCell& cell = s->wf.cell(); in action()
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| H A D | AtomSet.cpp | 752 void AtomSet::sync_cell(UnitCell& cell) in sync_cell()
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| H A D | Basis.h | 34 UnitCell cell_; // cell dimensions
35 UnitCell refcell_; // reference cell dimensions
74 const UnitCell& cell() const; // cell dimensions
75 const UnitCell& refcell() const;// reference cell dimensions
145 bool resize(const UnitCell& cell, const UnitCell& refcell, double ecut);
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| H A D | CGCellStepper.cpp | 57 const UnitCell cell = s_.wf.cell(); in compute_new_cell()
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| H A D | CGCellStepper.h | 30 UnitCell cell0;
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| H A D | CellStepper.h | 32 UnitCell cellp;
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| H A D | EnergyFunctional.h | 36 class UnitCell; variable
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| H A D | KpointCmd.h | 117 const UnitCell& u = s->wf.cell(); in action()
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| H A D | UnitCell.h | 25 class UnitCell
52 UnitCell(void) { set(D3vector(0,0,0),D3vector(0,0,0),D3vector(0,0,0)); } in UnitCell() function
53 explicit UnitCell(const D3vector& a0, const D3vector& a1, const D3vector& a2) in UnitCell() function
90 bool encloses(const UnitCell& c) const;
94 bool operator==(const UnitCell& c) const;
95 bool operator!=(const UnitCell& c) const;
97 std::ostream& operator << ( std::ostream& os, const UnitCell& cell );
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