SymGrp.cpp

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// n2p2 - A neural network potential package
// Copyright (C) 2018 Andreas Singraber (University of Vienna)
//
// This program is free software: you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with this program.  If not, see <https://www.gnu.org/licenses/>.
 
#include "SymGrp.h"
#include "utility.h"
 
using namespace std;
using namespace nnp;
 
SymGrp::PrintFormat const SymGrp::printFormat = initializePrintFormat();
 
SymGrp::PrintOrder const SymGrp::printOrder = initializePrintOrder();
 
SymGrp::SymGrp(size_t type, ElementMap const& elementMap) :
    type       (type      ),
    elementMap (elementMap),
    index      (0         ),
    ec         (0         ),
    convLength (1.0       )
{
    // Add standard common parameter IDs to set.
    parametersCommon.insert("index");
    parametersCommon.insert("type");
    parametersCommon.insert("ec");
 
    // Add standard member parameter IDs to set.
    parametersMember.insert("lineNumber");
    parametersMember.insert("mindex");
    parametersMember.insert("sfindex");
}
 
SymGrp::PrintFormat const SymGrp::initializePrintFormat()
{
    PrintFormat pf;
 
    pf["index"]       = make_pair("%4zu"  , string(4,  ' '));
    pf["ec"]          = make_pair("%2s"   , string(2,  ' '));
    pf["type"]        = make_pair("%2zu"  , string(2,  ' '));
    pf["subtype"]     = make_pair("%4s"   , string(4,  ' '));
    pf["e1"]          = make_pair("%2s"   , string(2,  ' '));
    pf["e2"]          = make_pair("%2s"   , string(2,  ' '));
    pf["eta"]         = make_pair("%9.3E" , string(9,  ' '));
    pf["rs/rl"]       = make_pair("%10.3E", string(10, ' '));
    pf["rc"]          = make_pair("%10.3E", string(10, ' '));
    pf["angleLeft"]   = make_pair("%6.1f" , string(6,  ' '));
    pf["angleRight"]  = make_pair("%6.1f" , string(6,  ' '));
    pf["lambda"]      = make_pair("%2.0f" , string(2,  ' '));
    pf["zeta"]        = make_pair("%4.1f" , string(4,  ' '));
    pf["alpha"]       = make_pair("%4.2f" , string(4,  ' '));
    pf["lineNumber"]  = make_pair("%5zu"  , string(5,  ' '));
    pf["mindex"]      = make_pair("%4zu"  , string(4,  ' '));
    pf["sfindex"]     = make_pair("%4zu"  , string(4,  ' '));
    pf["calcexp"]     = make_pair("%1d"   , string(1,  ' '));
 
    return pf;
}
 
SymGrp::PrintOrder const SymGrp::initializePrintOrder()
{
    vector<string> po;
 
    po.push_back("index"     );
    po.push_back("ec"        );
    po.push_back("type"      );
    po.push_back("subtype"   );
    po.push_back("e1"        );
    po.push_back("e2"        );
    po.push_back("eta"       );
    po.push_back("rs/rl"     );
    po.push_back("rc"        );
    po.push_back("angleLeft" );
    po.push_back("angleRight");
    po.push_back("lambda"    );
    po.push_back("zeta"      );
    po.push_back("alpha"     );
    po.push_back("lineNumber");
    po.push_back("mindex"    );
    po.push_back("sfindex"   );
    po.push_back("calcexp"   );
 
    return po;
}
 
string SymGrp::getPrintFormatCommon() const
{
    string s;
 
    for (PrintOrder::const_iterator it = printOrder.begin();
         it != printOrder.end(); ++it)
    {
        // If common parameter is present add format string.
        if (parametersCommon.find(*it) != parametersCommon.end())
        {
            s += safeFind(printFormat, (*it)).first + ' ';
        }
        // Else if member parameter is present add star marker.
        else if (parametersMember.find(*it) != parametersMember.end())
        {
            string t = safeFind(printFormat, (*it)).second;
            if (t.size () > 0)  t.resize (t.size () - 1);
            t += '*';
            s += t + ' ';
        }
        // Else add just enough empty spaces.
        else 
        {
            s += safeFind(printFormat, (*it)).second + ' ';
        }
    }
    // Remove extra space at the end.
    if (s.size () > 0)  s.resize (s.size () - 1);
    s += '\n';
 
    return s;
}
 
string SymGrp::getPrintFormatMember() const
{
    string s;
 
    for (PrintOrder::const_iterator it = printOrder.begin();
         it != printOrder.end(); ++it)
    {
        // If common parameter is present add format string.
        if (parametersMember.find(*it) != parametersMember.end())
        {
            s += safeFind(printFormat, (*it)).first + ' ';
        }
        // Else if member parameter is present add star marker.
        else if (parametersCommon.find(*it) != parametersCommon.end())
        {
            string t = safeFind(printFormat, (*it)).second;
            if (t.size () > 0)  t.resize (t.size () - 1);
            t += '-';
            s += t + ' ';
        }
        // Else add just enough empty spaces.
        else 
        {
            s += safeFind(printFormat, (*it)).second + ' ';
        }
    }
    // Remove extra space at the end.
    if (s.size () > 0)  s.resize (s.size () - 1);
    s += '\n';
 
    return s;
}