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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* 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 <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file atom_labels.cc provides a way to map atom labels to their charges.
The main procedure provided by this file is get_charge_int_from_atom_label().
*/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <string>
#include "atom_labels.h"
#define kMaxNoOfAtomTypes 200
static void setupLabelList(std::string labelList []) {
int i;
for(i = 0; i < kMaxNoOfAtomTypes; i++)
labelList[i] = "";
labelList[1] = "H";
labelList[2] = "He";
labelList[3] = "Li";
labelList[4] = "Be";
labelList[5] = "B";
labelList[6] = "C";
labelList[7] = "N";
labelList[8] = "O";
labelList[9] = "F";
labelList[10] = "Ne";
labelList[11] = "Na";
labelList[12] = "Mg";
labelList[13] = "Al";
labelList[14] = "Si";
labelList[15] = "P";
labelList[16] = "S";
labelList[17] = "Cl";
labelList[18] = "Ar";
labelList[19] = "K";
labelList[20] = "Ca";
labelList[21] = "Sc";
labelList[22] = "Ti";
labelList[23] = "V";
labelList[24] = "Cr";
labelList[25] = "Mn";
labelList[26] = "Fe";
labelList[27] = "Co";
labelList[28] = "Ni";
labelList[29] = "Cu";
labelList[30] = "Zn";
labelList[31] = "Ga";
labelList[32] = "Ge";
labelList[33] = "As";
labelList[34] = "Se";
labelList[35] = "Br";
labelList[36] = "Kr";
labelList[37] = "Rb";
labelList[38] = "Sr";
labelList[39] = "Y";
labelList[40] = "Zr";
labelList[41] = "Nb";
labelList[42] = "Mo";
labelList[43] = "Tc";
labelList[44] = "Ru";
labelList[45] = "Rh";
labelList[46] = "Pd";
labelList[47] = "Ag";
labelList[48] = "Cd";
labelList[49] = "In";
labelList[50] = "Sn";
labelList[51] = "Sb";
labelList[52] = "Te";
labelList[53] = "I";
labelList[54] = "Xe";
}
int get_charge_int_from_atom_label(const char* atomLabel)
{
std::string labelList[kMaxNoOfAtomTypes];
int i;
if(atomLabel == NULL)
return -1;
if(atomLabel[0] == '\0')
return -1;
/* handle all-digit atomLabels */
for(i=0; atomLabel[i] && isdigit(atomLabel[i]); i++)
;
if( atomLabel[i] == '\0') /* all digit atom label */
return atoi(atomLabel);
setupLabelList(labelList);
for(i = 1; i < kMaxNoOfAtomTypes; i++)
{
if(strcasecmp(atomLabel, labelList[i].c_str()) == 0)
return i;
}
return -1;
}
int get_atom_label_from_charge_int(int charge, char* atomLabelString, size_t bufferSize)
{
std::string labelList[kMaxNoOfAtomTypes];
memset(atomLabelString, 0, bufferSize);
if(charge <= 0 || charge >= kMaxNoOfAtomTypes)
return -1;
setupLabelList(labelList);
if(labelList[charge].length() >= bufferSize)
return -1;
strcpy(atomLabelString, labelList[charge].c_str());
return 0;
}
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