template<NumVelocityScalingValues numStartVelocityScalingValues,
ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling,
NumVelocityScalingValues numEndVelocityScalingValues>
-static void inline updateVelocities(int a,
- real dt,
- real lambdaStart,
- real lambdaEnd,
+static void inline updateVelocities(int a,
+ real dt,
+ real lambdaStart,
+ real lambdaEnd,
const rvec* gmx_restrict invMassPerDim,
- rvec* gmx_restrict v,
+ rvec* gmx_restrict v,
const rvec* gmx_restrict f,
const rvec diagPR,
const matrix matrixPR)
}
//! Update positions
-static void inline updatePositions(int a,
- real dt,
+static void inline updatePositions(int a,
+ real dt,
const rvec* gmx_restrict x,
- rvec* gmx_restrict xprime,
+ rvec* gmx_restrict xprime,
const rvec* gmx_restrict v)
{
for (int d = 0; d < DIM; d++)
const real lambdaStart = (numStartVelocityScalingValues == NumVelocityScalingValues::Single)
? startVelocityScaling_[0]
: 1.0;
- const real lambdaEnd = (numEndVelocityScalingValues == NumVelocityScalingValues::Single)
- ? endVelocityScaling_[0]
- : 1.0;
+ const real lambdaEnd = (numEndVelocityScalingValues == NumVelocityScalingValues::Single)
+ ? endVelocityScaling_[0]
+ : 1.0;
const bool isFullScalingMatrixDiagonal =
diagonalizePRMatrix<parrinelloRahmanVelocityScaling>(matrixPR_, diagPR_);
const real lambdaStart = (numStartVelocityScalingValues == NumVelocityScalingValues::Single)
? startVelocityScaling_[0]
: 1.0;
- const real lambdaEnd = (numEndVelocityScalingValues == NumVelocityScalingValues::Single)
- ? endVelocityScaling_[0]
- : 1.0;
+ const real lambdaEnd = (numEndVelocityScalingValues == NumVelocityScalingValues::Single)
+ ? endVelocityScaling_[0]
+ : 1.0;
const bool isFullScalingMatrixDiagonal =
diagonalizePRMatrix<parrinelloRahmanVelocityScaling>(matrixPR_, diagPR_);
const real lambdaStart = (numStartVelocityScalingValues == NumVelocityScalingValues::Single)
? startVelocityScaling_[0]
: 1.0;
- const real lambdaEnd = (numEndVelocityScalingValues == NumVelocityScalingValues::Single)
- ? endVelocityScaling_[0]
- : 1.0;
+ const real lambdaEnd = (numEndVelocityScalingValues == NumVelocityScalingValues::Single)
+ ? endVelocityScaling_[0]
+ : 1.0;
const bool isFullScalingMatrixDiagonal =
diagonalizePRMatrix<parrinelloRahmanVelocityScaling>(matrixPR_, diagPR_);
}
template<IntegrationStage integrationStage>
-void Propagator<integrationStage>::scheduleTask(Step step,
+void Propagator<integrationStage>::scheduleTask(Step step,
Time gmx_unused time,
const RegisterRunFunction& registerRunFunction)
{