--- trunk/src/brains/Snapshot.cpp 2014/09/23 15:25:08 2021 +++ trunk/src/brains/Snapshot.cpp 2014/09/26 22:22:28 2022 @@ -130,7 +130,8 @@ namespace OpenMD { frameData.pressure = 0.0; frameData.temperature = 0.0; frameData.pressureTensor = Mat3x3d(0.0); - frameData.systemDipole = Vector3d(0.0); + frameData.systemDipole = Vector3d(0.0); + frameData.systemQuadrupole = Mat3x3d(0.0); frameData.convectiveHeatFlux = Vector3d(0.0, 0.0, 0.0); frameData.electronicTemperature = 0.0; frameData.COM = V3Zero; @@ -154,6 +155,7 @@ namespace OpenMD { hasCOMw = false; hasPressureTensor = false; hasSystemDipole = false; + hasSystemQuadrupole = false; hasConvectiveHeatFlux = false; hasInertiaTensor = false; hasGyrationalVolume = false; @@ -602,6 +604,15 @@ namespace OpenMD { frameData.systemDipole = bd; } + Mat3x3d Snapshot::getSystemQuadrupole() { + return frameData.systemQuadrupole; + } + + void Snapshot::setSystemQuadrupole(const Mat3x3d& bq) { + hasSystemQuadrupole = true; + frameData.systemQuadrupole = bq; + } + void Snapshot::setThermostat(const pair& thermostat) { frameData.thermostat = thermostat; }