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void org::openscience::cdk::modeling::forcefield::Torsions::set2ndOrderErrorApproximateGradientMMFF94SumET ( GVector  coord3d ) [inline]

Evaluate a 2nd order error approximation of the gradient, for the torsion term, given the atoms coordinates.

Parameters:
coord3dCurrent molecule coordinates.

Definition at line 349 of file Torsions.java.

References functionMMFF94SumET().

Referenced by org::openscience::cdk::modeling::forcefield::MMFF94EnergyFunction::setEnergyGradient().

                                                                                  {
            //logger.debug("Set the approximative gradient of the torsion energy");
            order2ndErrorApproximateGradientMMFF94SumET.setSize(coord3d.getSize());
            xplusSigma = new GVector(coord3d.getSize());
            xminusSigma = new GVector(coord3d.getSize());
            
            for (int m = 0; m < order2ndErrorApproximateGradientMMFF94SumET.getSize(); m++) { 
                  //logger.debug("m = " + m);
                  xplusSigma.set(coord3d);
                  xplusSigma.setElement(m,coord3d.getElement(m) + sigma);
                  
                  xminusSigma.set(coord3d);
                  xminusSigma.setElement(m,coord3d.getElement(m) - sigma);
                  order2ndErrorApproximateGradientMMFF94SumET.setElement(m,(functionMMFF94SumET(xplusSigma) - functionMMFF94SumET(xminusSigma)) / (2 * sigma));
            }
                  
            //logger.debug("order2ndErrorApproximateGradientMMFF94SumET : " + order2ndErrorApproximateGradientMMFF94SumET);
      }

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