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// Copyright 2006-2007 Nanorex, Inc. See LICENSE file for details.
#ifndef NE1_SIMRESULTSDATASTORE_H
#define NE1_SIMRESULTSDATASTORE_H
#include <string>
#include <vector>
#define SRDS_UNABLE_TO_OPEN_FILE 1
#define SRDS_UNABLE_TO_COMPLETE_OPERATION 2
#define SRDS_NON_EXISTENT_FRAMESET 3
#define SRDS_EMPTY_FRAMESET 4
#define SRDS_INVALID_FRAMEINDEX 5
#define SRDS_NON_EXISTENT_DATASET 6
namespace ne1 {
/* STRUCT: SimResultsBond */
/**
* A chemical bond. See SimResultsDataStore for context.
*/
typedef struct SimResultsBond {
unsigned int atomId_1, atomId_2;
float order;
} SimResultsBond;
/* CLASS: SimResultsDataStore */
/**
* Encapsulates a simulation results data store.
*
* <b>Atom Records Alignment</b>
* The arrays of atom identifiers, positions, and velocities within a given
* frame are aligned. So the contents at index X of all three arrays correspond
* to the same atom.
*
* <b>Extension Data</b>
* Extension data can be stored in each frame. Such data could be used to plot
* graphs, for example. Extension data exists as named floating point numbers,
* integers, floating point number arrays, and integer arrays inside a named
* data-set.
*/
class SimResultsDataStore {
public:
virtual ~SimResultsDataStore();
/* METHOD: openDataStore */
/**
* Opens the simulation results data store, found in the given directory,
* for read/write access.
*
* @param directory the directory where the simulation results files are
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int openDataStore(const char* directory, std::string& message) = 0;
/* METHOD: synchronize */
/**
* Forces the datastore to be re-read from disk. Use to get the latest data
* written to the datastore.
*/
virtual void synchronize() = 0;
/*
* Name
*/
/** Retrieves the simulation name.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getName(std::string& name) const = 0;
/** Sets the simulation name.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setName(const std::string& name, std::string& message) = 0;
/*
* Description
*/
/** Retrieves the simulation description.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getDescription(std::string& description) const = 0;
/** Sets the simulation description.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setDescription(const std::string& description,
std::string& message) = 0;
/*
* Notes
*/
/** Retrieves the user's notes for these simulation results.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getNotes(std::string& notes) const = 0;
/** Sets the user's notes for these simulation results.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setNotes(const std::string& notes, std::string& message) = 0;
/*
* Timestep
*/
/** Retrieves the simulation timestep in seconds.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getTimestep(float& timestep) const = 0;
/** Sets the simulation timestep.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setTimestep(const float& timestep, std::string& message) = 0;
/*
* StartStep
*/
/** Retrieves the simulation starting step number.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getStartStep(int& startStep) const = 0;
/** Sets the simulation starting step number.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setStartStep(const int& startStep, std::string& message) = 0;
/*
* MaxSteps
*/
/** Retrieves the maximum number of steps to simulate.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getMaxSteps(int& maxSteps) const = 0;
/** Sets the maximum number of steps to simulate.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setMaxSteps(const int& maxSteps, std::string& message) = 0;
/*
* EnvironmentTemperature
*/
/** Retrieves the simulation environment temperature in Kelvin.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getEnvironmentTemperature(float& envTemp) const = 0;
/** Sets the simulation environment temperature.
*
* @param envTemp in Kelvin
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setEnvironmentTemperature(const float& envTemp,
std::string& message) = 0;
/*
* EnvironmentPressure
*/
/** Retrieves the simulation environment pressure in Pascals.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getEnvironmentPressure(float& envPress) const = 0;
/** Sets the simulation environment pressure.
*
* @param envTemp in Pascals
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setEnvironmentPressure(const float& envPress,
std::string& message) = 0;
/*
* FilePath
*/
/**
* Returns a vector of file path keys. These file paths are for simulation
* specification files, simulation workflow scripts, template files, etc.
*
*/
virtual std::vector<std::string> getFilePathKeys() const = 0;
/** Retrieves the file path associated with the given key.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getFilePath(const char* key, std::string& filePath) const = 0;
/** Associates the given file path with the given key.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setFilePath(const char* key, const char* filePath,
std::string& message) = 0;
/*
* RunResult
*/
/**
* Retrieves the simulation run's result and failure message if the
* simulation failed.
*
* @param result 0=success, 1=still running, 2=failure, 3=aborted
* @param failureDescription description of the failure/abortion if
* result=2/3
* @return 0=successful or non-zero if no value was found.
*/
virtual int getRunResult(int& result,
std::string& failureDescription) const = 0;
/** Sets the simulation run's result and failure message.
*
* @param code 0=success, 1=still running, 2=failure, 3=aborted
* @param failureDescription description of the failure/abortion if
* result=2/3
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setRunResult(const int& code, const char* failureDescription,
std::string& message) = 0;
/*
* StepCount
*/
/** Retrieves the number of steps successfully simulated.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getStepCount(int& stepCount) const = 0;
/** Sets the number of steps successfully simulated.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setStepCount(const int& stepCount, std::string& message) = 0;
/*
* StartTime
*/
/** Retrieves the simulation start time.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getStartTime(time_t& startTime) const = 0;
/** Sets the simulation start time.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setStartTime(const time_t& startTime, std::string& message) = 0;
/*
* CPU_RunningTime
*/
/** Retrieves the simulation CPU running time in seconds.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getCPU_RunningTime(float& cpuRunningTime) const = 0;
/** Sets the simulation CPU running time.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setCPU_RunningTime(const float& cpuRunningTime,
std::string& message) = 0;
/*
* WallRunningTime
*/
/** Retrieves the simulation wall running time in seconds.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getWallRunningTime(float& wallRunningTime) const = 0;
/** Sets the simulation CPU running time.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setWallRunningTime(const float& wallRunningTime,
std::string& message) = 0;
/*
def getExtDataNames(self):
"""Returns an array of extension data-set names."""
pass
def getExtDataKeys(self, extDataSetName):
"""
Returns an array of extension data-set keys for a given extension
data-set.
"""
pass
def getExtDataFloat(self, extDataSetName, key):
"""
Returns a floating point value stored in the extension data-set with the
given key.
"""
pass
def getExtDataInt(self, extDataSetName, key):
"""
Returns an integer value stored in the extension data-set with the
given key.
"""
pass
def getExtDataFloatArray(self, extDataSetName, key):
"""
Returns an array of floating point values stored in the extension
data-set with the given key.
"""
pass
def getExtDataIntArray(self, extDataSetName, key):
"""
Returns an array of integers stored in the extension data-set with the
given key.
"""
pass
def setExtDataFloat(self, extDataSetName, key, value):
"""
Sets a floating point value stored in the extension data-set with the
given key.
"""
pass
def setExtDataInt(self, extDataSetName, key, value):
"""
Sets an integer value stored in the extension data-set with the
given key.
"""
pass
def setExtDataFloatArray(self, extDataSetName, key, floatArray):
"""
Sets an array of floating point values stored in the extension data-set
with the given key.
"""
pass
def setExtDataIntArray(self, extDataSetName, key, intArray):
"""
Sets an array of integers stored in the extension data-set
with the given key.
"""
pass
*/
/*
* FrameSet
*/
/**
* Returns a vector of frame-set names. These frame-set names are used to
* get/set frame data.
*/
virtual std::vector<std::string> getFrameSetNames() const = 0;
/**
* Adds a frame-set with the given name. If a frame-set with the given name
* already exists, the call fails.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int addFrameSet(const char* name, std::string& message) = 0;
/**
* Removes the frame-set with the given name.
*
def removeFrameSet(self, name):
*/
/*
* AggregationMode
*/
/** Retrieves the aggregation mode of the frame-set with the given name.
*
* @param mode [IN] 0=per-time-step values are averaged (default),
* 1=last per-time-step value is used
* @return 0=successful or non-zero if no value was found.
*/
virtual int getAggregationMode(const char* frameSetName,
int& mode) const = 0;
/**
* Sets the aggregation mode of the frame-set with the given name. If a
* frame-set with the given name doesn't exist, the call fails.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setAggregationMode(const char* frameSetName, const int& mode,
std::string& message) = 0;
/*
* StepsPerFrame
*/
/**
* Retrieves the steps-per-frame for the frame-set with the given name.
*
* @return 0=successful or non-zero if no value was found.
*/
virtual int getStepsPerFrame(const char* frameSetName,
int& stepsPerFrame) const = 0;
/**
* Sets the steps-per-frame for the frame-set with the given name. If a
* frame-set with the given name doesn't exist, the call fails.
*
* @param message description of the error when a non-zero value is returned
* @return 0=successful or non-zero error code
*/
virtual int setStepsPerFrame(const char* frameSetName,
const int& stepsPerFrame,
std::string& message) = 0;
/*
* Frame
*/
/**
* Retrieves the number of frames in a frame-set.
*
* @param frameCount [OUT] the number of frames in the specified
* frame-set. This is a signed integer so that users
* can encode information in its negative value realm.
*/
virtual void getFrameCount(const char* frameSetName,
int& frameCount) = 0;
/** Retrieves a malloc'd array of frame times (in seconds) for a frame-set.
*
* @param frameSetName [IN] the name of the frame-set to retieve frame
* times from
* @param frameTimes [OUT] a malloc'd float array with sufficient
* space to store the frame-set times
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int getFrameTimes(const char* frameSetName, float* frameTimes,
std::string& message) = 0;
/** Retrieves the frame time for a specific frame
*
* @param frameSetName [IN] the name of the frame-set to retieve frame
* times from
* @param frameIndex [IN] the index of the frame to retrieve the time
* from
* @param time [OUT] the frame's timestamp in seconds
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int getFrameTime(const char* frameSetName, const int& frameIndex,
float& time, std::string& message) = 0;
/** Adds a frame to the specified frame-set.
*
* @param time [IN] the frame's time in seconds
* @param frameIndex [OUT] the frame index of the newly added frame
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int addFrame(const char* frameSetName, const float& time,
int& frameIndex, std::string& message) = 0;
/*
def removeFrame(self, frameSetName, frameIndex):
"""Removes a frame from the specified frame-set."""
pass
*/
/*
* AtomIds
*/
/** Retrieves the number of atom ids for the frame-set. */
virtual void getFrameAtomIdsCount(const char* frameSetName,
unsigned int& atomIdsCount) = 0;
/** Retrieves an array of atom identifiers for the frame-set. */
virtual int getFrameAtomIds(const char* frameSetName,
unsigned int* atomIds,
std::string& message) = 0;
/** Sets the array of atom identifiers for the specified frame-set.
*
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int setFrameAtomIds(const char* frameSetName,
const unsigned int* atomIds,
const unsigned int& atomIdsCount,
std::string& message) = 0;
/*
* AtomicNumbers
*/
/** Retrieves an array of atomic numbers for the frame-set. */
virtual int getFrameAtomicNumbers(const char* frameSetName,
unsigned int* atomicNumbers,
std::string& message) = 0;
/** Sets the array of atomic numbers for the specified frame-set.
*
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int setFrameAtomicNumbers(const char* frameSetName,
const unsigned int* atomicNumbers,
const unsigned int& atomicNumbersCount,
std::string& message) = 0;
/*
* AtomPositions
*/
/**
* Retrieves an array of Cartesian atom positions for a specified frame.
*
* @param frameSetName [IN] the name of the frame-set to set atom positions
* for
* @param frameIndex [IN] the index of the frame to set atom positions
* for
* @param atomCount [IN] the number of atoms
* @param positions [OUT] an array of length: 3 x (number of atoms)
* will contain atom positions in meters, layed out
* like atom0.x, atom0.y, atom0.z, atom1.x, atom1.y,
* atom1.z, etc.
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int getFrameAtomPositions(const char* frameSetName,
const int& frameIndex,
const unsigned int& atomCount,
float* positions,
std::string& message) = 0;
/** Sets the array of Cartesian atom positions for a specified frame.
*
* @param frameSetName [IN] the name of the frame-set to set atom positions
* for
* @param frameIndex [IN] the index of the frame to set atom positions
* for
* @param positions [IN] an array of length: 3 x (number of atoms)
* containing atom positions in meters, layed out like
* atom0.x, atom0.y, atom0.z, atom1.x, atom1.y,
* atom1.z, etc.
* @param atomCount [IN] the number of atoms
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int setFrameAtomPositions(const char* frameSetName,
const int& frameIndex,
const float* positions,
const unsigned int& atomCount,
std::string& message) = 0;
/*
* AtomVelocities
*/
/**
* Retrieves an array of atom velocities for a specified frame.
*
* @param frameSetName [IN] the name of the frame-set to set atom
* velocities for
* @param frameIndex [IN] the index of the frame to set atom velocities
* for
* @param atomCount [IN] the number of atoms
* @param velocities [OUT] an array of length: 3 x (number of atoms)
* will contain atom velocities in meters/second, layed
* out like atom0.x, atom0.y, atom0.z, atom1.x,
* atom1.y, atom1.z, etc.
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int getFrameAtomVelocities(const char* frameSetName,
const int& frameIndex,
const unsigned int& atomCount,
float* velocities,
std::string& message) = 0;
/** Sets the array of atom velocities for a specified frame.
*
* @param frameSetName [IN] the name of the frame-set to set atom
* velocities for
* @param frameIndex [IN] the index of the frame to set atom velocities
* for
* @param velocities [IN] an array of length: 3 x (number of atoms)
* containing atom velocities in meters/second, layed
* out like atom0.x, atom0.y, atom0.z, atom1.x,
* atom1.y, atom1.z, etc.
* @param atomCount [IN] the number of atoms
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int setFrameAtomVelocities(const char* frameSetName,
const int& frameIndex,
const float* velocities,
const unsigned int& atomCount,
std::string& message) = 0;
/*
* Bonds
*/
/**
* Retrieves the number of bonds for a specified frame.
*
* @param frameSetName [IN] the name of the frame-set from which to
* retrieve bonds
* @param frameIndex [IN] the index of the frame from which to retrieve
* bonds
* @param bondCount [OUT] the number of bonds
*/
virtual void getFrameBondsCount(const char* frameSetName,
const int& frameIndex,
unsigned int& bondCount) = 0;
/**
* Retrieves an array of SimResultsBond structs for a specified frame.
*
* @param frameSetName [IN] the name of the frame-set from which to
* retrieve bonds
* @param frameIndex [IN] the index of the frame from which to retrieve
* bonds
* @param bonds [OUT] a pointer to an array of SimResultsBond
* structs (don't forget to free() it when done with
* it)
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int getFrameBonds(const char* frameSetName,
const int& frameIndex,
void* bonds,
std::string& message) = 0;
/** Sets the array of SimResultsBond structs for a specified frame.
*
* @param frameSetName [IN] the name of the frame-set in which to set bonds
* @param frameIndex [IN] the index of the frame in which to set bonds
* @param bonds [IN] a pointer to an array of SimResultsBond structs
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int setFrameBonds(const char* frameSetName,
const int& frameIndex,
const void* bonds,
const unsigned int& bondCount,
std::string& message) = 0;
/*
* TotalEnergy
*/
/**
* Retrieves the total energy for the specified frame in Joules.
*
* @param frameSetName [IN] the name of the frame-set of interest
* @param frameIndex [IN] the index of the frame of interest
* @param totalEnergy [OUT] total energy in Joules
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int getFrameTotalEnergy(const char* frameSetName,
const int& frameIndex,
float& totalEnergy,
std::string& message) = 0;
/**
* Sets the total energy for the specified frame.
*
* @param frameSetName [IN] the name of the frame-set of interest
* @param frameIndex [IN] the index of the frame of interest
* @param totalEnergy [IN] total energy in Joules
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int setFrameTotalEnergy(const char* frameSetName,
const int& frameIndex,
const float& totalEnergy,
std::string& message) = 0;
/*
* IdealTemperature
*/
/**
* Retrieves the ideal temperature for the specified frame in Kelvin.
*
* @param frameSetName [IN] the name of the frame-set of interest
* @param frameIndex [IN] the index of the frame of interest
* @param idealTemperature [OUT] ideal temperature in Kelvin
* @param message [OUT] description of the error when a non-zero
* value is returned
* @return 0=successful or non-zero error code
*/
virtual int getFrameIdealTemperature(const char* frameSetName,
const int& frameIndex,
float& idealTemperature,
std::string& message) = 0;
/**
* Sets the ideal temperature for the specified frame.
*
* @param frameSetName [IN] the name of the frame-set of interest
* @param frameIndex [IN] the index of the frame of interest
* @param idealTemperature [IN] ideal temperature in Kelvin
* @param message [OUT] description of the error when a non-zero
* value is returned
* @return 0=successful or non-zero error code
*/
virtual int setFrameIdealTemperature(const char* frameSetName,
const int& frameIndex,
const float& idealTemperature,
std::string& message) = 0;
/*
* Pressure
*/
/**
* Retrieves the pressure for the specified frame in Pascals.
*
* @param frameSetName [IN] the name of the frame-set of interest
* @param frameIndex [IN] the index of the frame of interest
* @param pressure [OUT] pressure in Pascals
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int getFramePressure(const char* frameSetName,
const int& frameIndex,
float& pressure,
std::string& message) = 0;
/**
* Sets the pressure for the specified frame.
*
* @param frameSetName [IN] the name of the frame-set of interest
* @param frameIndex [IN] the index of the frame of interest
* @param pressure [OUT] pressure in Pascals
* @param message [OUT] description of the error when a non-zero value
* is returned
* @return 0=successful or non-zero error code
*/
virtual int setFramePressure(const char* frameSetName,
const int& frameIndex,
const float& pressure,
std::string& message) = 0;
/*
def getFrameExtDataNames(self, frameSetName):
"""Returns an array of extension data-set names for a given frame-set."""
pass
def getFrameExtDataKeys(self, frameSetName, extDataSetName):
"""
Returns an array of extension data-set keys for a given extension
data-set.
"""
pass
def getFrameExtDataFloat(self, frameSetName, frameIndex, extDataSetName,
key):
"""
Returns a floating point value stored in the specified frame for the
given key.
"""
pass
def getFrameExtDataInt(self, frameSetName, frameIndex, extDataSetName, key):
"""
Returns an integer value stored in the specified frame for the given
key.
"""
pass
def getFrameExtDataFloatArray(self, frameSetName, frameIndex,
extDataSetName, key):
"""
Returns an array of floating point values stored in the specified frame
for the given key.
"""
pass
def getFrameExtDataIntArray(self, frameSetName, frameIndex, extDataSetName,
key):
"""
Returns an array of integers stored in the specified frame for the given
key.
"""
pass
def setFrameExtDataFloat(self, frameSetName, frameIndex, extDataSetName,
key, value):
"""
Sets a floating point value stored in the specified frame for the given
key.
"""
pass
def setFrameExtDataInt(self, frameSetName, frameIndex, extDataSetName, key,
value):
"""
Sets an integer value stored in the specified frame for the given
key.
"""
pass
def setFrameExtDataFloatArray(self, frameSetName, frameIndex,
extDataSetName, key, floatArray):
"""
Sets an array of floating point values stored in the specified
frame for the given key.
"""
pass
def setFrameExtDataIntArray(self, frameSetName, frameIndex, extDataSetName,
key, intArray):
"""
Sets an array of integers stored in the specified frame for the given
key.
"""
pass
*/
};
} // ne1::
#endif
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