/usr/include/BALL/NMR/randomCoilShiftProcessor.h is in libball1.4-dev 1.4.3~beta1-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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// vi: set ts=2:
//
// $Id: randomCoilShiftProcessor.h,v 1.16.10.2 2007-04-12 13:53:55 anne Exp $
//
#ifndef BALL_NMR_SHIFTMODULE_H
# include<BALL/NMR/shiftModule.h>
#endif
#ifndef BALL_DATAYTPE_STRINGHASHMAP_H
# include<BALL/DATATYPE/stringHashMap.h>
#endif
namespace BALL
{
/** Random coil shift assignment processor.
\ingroup ShiftModulesNMR
*/
class BALL_EXPORT RandomCoilShiftProcessor
: public ShiftModule
{
public:
BALL_CREATE(RandomCoilShiftProcessor)
/** @name Enums and Constants
*/
//@{
/** A symbolic name for the random coil contribution to the chemical shift
@see ShiftModule::PROPERTY__SHIFT
*/
static const char* PROPERTY__RANDOM_COIL_SHIFT;
//@}
/** @name Constructors and Destructors
*/
//@{
/** Default constructor.
*/
RandomCoilShiftProcessor();
/** Copy constructor.
*/
RandomCoilShiftProcessor(const RandomCoilShiftProcessor& processor);
/** Destructor
*/
virtual ~RandomCoilShiftProcessor();
//@}
/** @name Accessors
*/
//@{
/** Initialize the module.
This method fails if no \link Parameters Parameters \endlink object was assigned
or the parameter file does not contain the proper section (<tt>RandomCoilShifts</tt>).
The random coil shift as read from the parameter file are stored in {\tt shift_map_}.
If the method terminates correctly, the module is valid.
@see isValid
*/
virtual void init();
//@}
/** @name Processor specific functions.
*/
//@{
/** Application method.
For all atom objects, the random coil shift contribution as read from the parameter files
is determined, stored in the named property \link RandomCoilShiftProcessor::PROPERTY__RANDOM_COIL_SHIFT
RandomCoilShiftProcessor::PROPERTY__RANDOM_COIL_SHIFT\endlink,
and added to the total chemical shift contribution, stored in the named property
\link ShiftModule::PROPERTY__SHIFT ShiftModule::PROPERTY__SHIFT \endlink.
*/
virtual Processor::Result operator () (Composite& composite);
//@}
protected:
/*_ The hash map containing the atom names and the random coil shifts.
*/
StringHashMap<float> shift_map_;
private:
void postprocessing_();
System* system_;
};
} // namespace BALL
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