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Removed some old defunct code from FIELD plugin. Tweaked commenting i…
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…n ElementMap.
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trisyoungs committed Dec 4, 2016
1 parent 37f71ec commit 039aed0
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Showing 2 changed files with 10 additions and 34 deletions.
20 changes: 10 additions & 10 deletions src/base/elementmap.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -58,17 +58,17 @@ const char* ElementMap::zMapType(ElementMap::ZMapType zm)
}

/*
// Default Element Data
// Element radii taken from:
// "Covalent radii revisited",
// B. Cordero, V. Gómez, A. E. Platero-Prats, M. Revés, J. Echeverría, E. Cremades, F. Barragán and S. Alvarez
// Dalton Trans., 2008 (DOI: 10.1039/b801115j)
// Notes: High-Spin radii taken for 1st transition elements, sp3 value taken for Carbon. Bk and beyond set to 1.50.
//
// Lutetium and Lawrencium are assigned to group 3, with Lanthanum and Actinium the first elements in the lanthanide and actinide series.
*/
* Default Element Data
* Element radii taken from:
* "Covalent radii revisited",
* B. Cordero, V. Gómez, A. E. Platero-Prats, M. Revés, J. Echeverría, E. Cremades, F. Barragán and S. Alvarez
* Dalton Trans., 2008 (DOI: 10.1039/b801115j)
* Notes: High-Spin radii taken for 1st transition elements, sp3 value taken for Carbon. Bk and beyond set to 1.50.
*
* Lutetium and Lawrencium are assigned to group 3, with Lanthanum and Actinium the first elements in the lanthanide and actinide series.
*/

// Z Mass Name Symbol Group Radius RGBA
// Z Mass Name Symbol Group Radius RGBA
const Element ElementMap::defaultElements_[] = {
{ 0, 0.000, "Dummy","DUMMY", "XX","XX", 0, 0.00, { 0.5,0.5,0.5,1.0 },
{ 0,0,0,0,0,0,0,0,0 }, { 0,0,0,0,0,0,0,0,0 } },
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24 changes: 0 additions & 24 deletions src/plugins/io_dlpoly/field_funcs.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -109,30 +109,6 @@ bool DLPExpressionPlugin::canImport() const
// Import data from the specified file
bool DLPExpressionPlugin::importData()
{
// # Variable declaration
// Forcefield ff;
// FFBound ffb;
// FFAtom at1, at2;
// int i, j, k, l, m, n, natoms, nmols, mol, nrepeat, nbound, nvdw;
// double mass, charge, qdiff, data[10];
// string discard, s, keyword, form, name, names[100];
//
// # Main dialog creation functionreduceTypes
// void createDefaultDialog(Dialog ui)
// {
// ui.title = "DL_POLY FIELD Import Options";
// widget group, w;
// ui.verticalFill = TRUE;
// ui.addCheck("assumeua", "Assume United Atom", 0);
// ui.addCheck("reducetypes", "Reduce Types", 1);
// ui.addDoubleSpin("masstol", "Mass Tolerance", 0.0, 1.0, 0.01, 0.01);
// ui.addDoubleSpin("qtol", "Charge Tolerance", 0.0, 1.0, 0.01, 0.01);
// }
// # Execute dialog and grab values
// if (!showDefaultDialog()) error("Options dialog canceled.\n");
// Dialog ui = defaultDialog();


// Get options
bool reduceTypes = FilePluginInterface::toBool(pluginOptions().value("reduceTypes"));
double chargeTolerance = pluginOptions().value("chargeTolerance").toDouble();
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