7 #ifndef BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H 8 #define BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H 10 #ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H 14 #ifndef BALL_DATATYPE_OPTIONS_H 18 #ifndef BALL_SYSTEM_FILE_H 125 virtual bool setup();
137 virtual void clear();
145 virtual bool isValid()
const;
155 void setSystem(
System* my_system);
158 System* getSystem()
const;
176 void setFlushToDiskFrequency(
Size number);
181 Size getFlushToDiskFrequency()
const;
189 virtual void takeSnapShot() throw(
File::CannotWrite);
197 virtual
bool applySnapShot(
Size number);
203 virtual
bool applyFirstSnapShot();
210 virtual
bool applyNextSnapShot();
217 virtual
bool applyLastSnapShot();
221 virtual
void flushToDisk() throw(
File::CannotWrite);
224 Size getNumberOfSnapShotsInBuffer() {
return snapshot_buffer_.size(); }
279 double calculateKineticEnergy_();
286 #endif // BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H #define BALL_CREATE(name)
const ForceField * force_field_ptr_
vector< SnapShot > snapshot_buffer_
Options options
The available options for this class.
Position current_snapshot_
Local class for handling options.
static const char * FLUSH_TO_DISK_FREQUENCY
Local class for handling default values for the options.
-*- Mode: C++; tab-width: 2; -*-
Position getCurrentSnapshotNumber() const
Size flush_to_disk_frequency_
static const Size FLUSH_TO_DISK_FREQUENCY
TrajectoryFile * trajectory_file_ptr_