--- branches/development/src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp 2012/04/05 19:37:58 1701 +++ trunk/src/applications/nanoparticleBuilder/shapedLatticePentRod.cpp 2013/06/16 15:15:42 1879 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * Created by Kelsey M. Stocker on 2/9/12. @@ -58,8 +58,6 @@ namespace OpenMD { rodRadius_= radius; rodLength_= length; - double x, y, z, new_x, new_y, new_z, new_x72, new_z72, left_newx, right_newx, left_newx72, right_newx72; - int z_int; Vector3d dimension; dimension[0] = 2.0*length; dimension[1] = 2.0*length; @@ -83,7 +81,7 @@ namespace OpenMD { bool shapedLatticePentRod::isInterior(Vector3d point){ RealType x, y, z, new_x, new_y, left_newx, right_newx; - int z_int; + // int z_int; bool isIT=false; @@ -91,11 +89,11 @@ namespace OpenMD { y = point[1]; z = point[2]; - z_int = z/2.04; + // z_int = int(z/2.04); //Rotate by 45 degrees around z-axis so length of rod lies along y axis - new_x = (sqrt(2)/2)*(x - y); - new_y = (sqrt(2)/2)*(x + y); + new_x = (sqrt(2.0)/2)*(x - y); + new_y = (sqrt(2.0)/2)*(x + y); left_newx = (z - 1.44)*(0.577350269/0.816496581); right_newx = (z + 1.44)*(-0.577350269/0.816496581);