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void org::openscience::cdk::modeling::forcefield::Torsions::set5thOrderApproximateGradientMMFF94SumET ( GVector  coord3d ) [inline]

Evaluate an 5 order approximation of the gradient, of the torsion term, given the atoms coordinates

Parameters:
coord3dCurrent molecule coordinates.

Definition at line 386 of file Torsions.java.

References functionMMFF94SumET().

                                                                             {
            order5thErrorApproximateGradientMMFF94SumET.setSize(coord3d.getSize());
            double sigma = Math.pow(0.000000000000001,0.2);
            GVector xplusSigma = new GVector(coord3d.getSize());
            GVector xminusSigma = new GVector(coord3d.getSize());
            GVector xplus2Sigma = new GVector(coord3d.getSize());
            GVector xminus2Sigma = new GVector(coord3d.getSize());
            
            for (int m=0; m < order5thErrorApproximateGradientMMFF94SumET.getSize(); m++) {
                  xplusSigma.set(coord3d);
                  xplusSigma.setElement(m,coord3d.getElement(m) + sigma);
                  xminusSigma.set(coord3d);
                  xminusSigma.setElement(m,coord3d.getElement(m) - sigma);
                  xplus2Sigma.set(coord3d);
                  xplus2Sigma.setElement(m,coord3d.getElement(m) + 2 * sigma);
                  xminus2Sigma.set(coord3d);
                  xminus2Sigma.setElement(m,coord3d.getElement(m) - 2 * sigma);
                  order5thErrorApproximateGradientMMFF94SumET.setElement(m, (8 * (functionMMFF94SumET(xplusSigma) - functionMMFF94SumET(xminusSigma)) - (functionMMFF94SumET(xplus2Sigma) - functionMMFF94SumET(xminus2Sigma))) / (12 * sigma));
            }
                  
            //logger.debug("order5thErrorApproximateGradientMMFF94SumET : " + order5thErrorApproximateGradientMMFF94SumET);
      }

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