/usr/include/BALL/QSAR/partialChargeBase.h is in libball1.4-dev 1.4.3~beta1-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 | // -*- Mode: C++; tab-wdith: 2: -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_PARTIALCHARGEBASE_H
#define BALL_QSAR_PARTIALCHARGEBASE_H
#ifndef BALL_QSAR_DESCRIPTOR_H
#include <BALL/QSAR/descriptor.h>
#endif
namespace BALL
{
/** Generic QSAR molecular partial charge descriptor class
\\
*/
class BALL_EXPORT PartialChargeBase
: public Descriptor
{
public:
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
PartialChargeBase();
/** Copy constructor
*/
PartialChargeBase(const PartialChargeBase& pcb);
/** Named constructor
*/
PartialChargeBase(const String& name);
/** Named unity constructor
*/
PartialChargeBase(const String& name, const String& unit);
/** Destructor
*/
virtual ~PartialChargeBase();
//@}
/** @name Accessors
*/
//@{
void computeAllDescriptors(AtomContainer& ac);
void setDataFolder(const char* folder);
//@}
/** @name Assignment
*/
//@{
/** Assignment Operator
*/
PartialChargeBase& operator = (const PartialChargeBase& pcb);
//@}
protected:
/** @name Predicates
*/
//@{
bool isValid_(AtomContainer& ac);
//@}
/** @name Accessors
*/
//@{
void calculate_(AtomContainer& ac);
//@}
String data_folder_;
};
} // namespace BALL
#endif
|