4 #ifndef BALL_XRAY_CRYSTALGENERATOR_H
5 #define BALL_XRAY_CRYSTALGENERATOR_H
7 #ifndef BALL_KERNEL_ATOMCONTAINER_H
11 #ifndef BALL_KERNEL_SYSTEM_H
15 #ifndef BALL_DATATYPE_REGULARDATA3D_H
19 #ifndef BALL_XRAY_CRYSTALINFO_H
23 #ifndef BALL_STRUCTURE_GEOMETRICTRANSFORMATIONS_H
27 #ifndef BALL_STRUCTURE_GEOMETRICPROPERTIES_H
31 #ifndef BALL_MATHS_BOX3_H
BALL_EXTERN_VARIABLE const double c
bool correctASUPositions_(System *raw_cell)
boost::shared_ptr< CrystalInfo > ci_ptr_
Box3 getUnitCellBox(Index a, Index b, Index c)
void setSpaceGroupFilename(String &filename)
void setSystem(System *system_ptr)
std::list< System * > generateSymMoleculesWithinDistance(float angstrom)
GeometricCenterProcessor center_processor_
const String & getSpaceGroupFilename() const
std::list< System * > generatePacking(Index a_loweridx, Index a_upperidx, Index b_loweridx, Index b_upperid, Index c_loweridx, Index c_upperid)
TransformationProcessor transformer_
CrystalGenerator(const CrystalGenerator &cg)
void setCrystalInfo(boost::shared_ptr< CrystalInfo > ci_ptr)
System * generateAsymmetricUnit()
System * generateUnitCell(Index a, Index b, Index c)
System * generateUnitCell()
static const string SPACE_GROUP_FILE
static const string SPACE_GROUP_FILE