From 039aed0332d2f629dacec92c3c18630cc6d35041 Mon Sep 17 00:00:00 2001 From: Tristan Youngs Date: Sun, 4 Dec 2016 14:51:11 +0000 Subject: [PATCH] Removed some old defunct code from FIELD plugin. Tweaked commenting in ElementMap. --- src/base/elementmap.cpp | 20 ++++++++++---------- src/plugins/io_dlpoly/field_funcs.cpp | 24 ------------------------ 2 files changed, 10 insertions(+), 34 deletions(-) diff --git a/src/base/elementmap.cpp b/src/base/elementmap.cpp index 6fda87d86..2808dc21d 100644 --- a/src/base/elementmap.cpp +++ b/src/base/elementmap.cpp @@ -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 } }, diff --git a/src/plugins/io_dlpoly/field_funcs.cpp b/src/plugins/io_dlpoly/field_funcs.cpp index 122a86741..fcb2726b4 100644 --- a/src/plugins/io_dlpoly/field_funcs.cpp +++ b/src/plugins/io_dlpoly/field_funcs.cpp @@ -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();