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 102 void setCrystalInfo(boost::shared_ptr<CrystalInfo> ci_ptr);
103 void setSystem(
System* system_ptr);
108 System* generateUnitCell();
109 System* generateAsymmetricUnit();
110 std::list<System*> generateSymMoleculesWithinDistance(
float angstrom);
116 bool buildUnitCell_();
118 bool correctASUPositions_(
System* raw_cell);
132 #endif // BALL_XRAY_CRYSTALINFO_H
GeometricCenterProcessor center_processor_
BALL_EXTERN_VARIABLE const double c
static const string SPACE_GROUP_FILE
TransformationProcessor transformer_
const String & getSpaceGroupFilename() const
static const string SPACE_GROUP_FILE
void setSpaceGroupFilename(String &filename)
-*- Mode: C++; tab-width: 2; -*-
boost::shared_ptr< CrystalInfo > ci_ptr_