Molassembler  3.0.0
Molecule graph and conformer library
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AngstromPositions.h
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1 
11 #ifndef INCLUDE_MOLASSEMBLER_ANGSTROM_POSITIONS_H
12 #define INCLUDE_MOLASSEMBLER_ANGSTROM_POSITIONS_H
13 
14 #include "Molassembler/Types.h"
15 
16 #include "Utils/Typenames.h"
17 
18 namespace Scine {
19 namespace Molassembler {
20 
25 class MASM_EXPORT AngstromPositions {
26 public:
29 
31  AngstromPositions() = default;
33  explicit AngstromPositions(unsigned N);
35  explicit AngstromPositions(
36  const Utils::PositionCollection& pos,
37  LengthUnit lengthUnit = LengthUnit::Bohr
38  );
39 
41  Utils::PositionCollection getBohr() const;
42 };
43 
44 } // namespace molassmbler
45 } // namespace Scine
46 
47 #endif
Defines basic types widely shared across the project.
LengthUnit
Length units.
Definition: Types.h:45
A wrapper class around Utils' PositionCollection to emphasize that the positions stored therein are i...
Definition: AngstromPositions.h:25
Utils::PositionCollection positions
Positions in angstrom units.
Definition: AngstromPositions.h:28