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/********************************************************************** |
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data.cpp - Global data and resource file parsers. |
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|
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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|
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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|
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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|
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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|
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#ifdef WIN32 |
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#pragma warning (disable : 4786) |
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#endif |
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|
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#include "config.h" |
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#include "data.hpp" |
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#include "mol.hpp" |
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|
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// data headers |
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#include "element.hpp" |
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#include "types.hpp" |
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#include "isotope.hpp" |
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#include "resdata.hpp" |
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|
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|
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#if !HAVE_STRNCASECMP |
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extern "C" int strncasecmp(const char *s1, const char *s2, size_t n); |
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#endif |
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|
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using namespace std; |
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|
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namespace OpenBabel |
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{ |
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|
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OBElementTable etab; |
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OBTypeTable ttab; |
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OBIsotopeTable isotab; |
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OBResidueData resdat; |
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|
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/** \class OBElementTable |
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\brief Periodic Table of the Elements |
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|
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Translating element data is a common task given that many file |
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formats give either element symbol or atomic number information, but |
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not both. The OBElementTable class facilitates conversion between |
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textual and numeric element information. An instance of the |
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OBElementTable class (etab) is declared as external in data.cpp. Source |
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files that include the header file mol.h automatically have an extern |
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definition to etab. The following code sample demonstrates the use |
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of the OBElementTable class: |
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\code |
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cout << "The symbol for element 6 is " << etab.GetSymbol(6) << endl; |
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cout << "The atomic number for Sulfur is " << etab.GetAtomicNum(16) << endl; |
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cout << "The van der Waal radius for Nitrogen is " << etab.GetVdwRad(7); |
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\endcode |
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|
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Stored information in the OBElementTable includes elemental: |
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- symbols |
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- covalent radii |
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- van der Waal radii |
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- expected maximum bonding valence |
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- molar mass (by IUPAC recommended atomic masses) |
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- electronegativity |
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- ionization potential |
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- electron affinity |
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- RGB colors for visualization programs |
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- names (by IUPAC recommendation) |
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*/ |
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|
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OBElementTable::OBElementTable() |
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{ |
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_init = false; |
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STR_DEFINE(_dir, FRC_PATH); |
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_envvar = "FORCE_PARAM_PATH"; |
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_filename = "element.txt"; |
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_subdir = "data"; |
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_dataptr = ElementData; |
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} |
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|
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OBElementTable::~OBElementTable() |
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{ |
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vector<OBElement*>::iterator i; |
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for (i = _element.begin();i != _element.end();i++) |
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delete *i; |
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} |
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|
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void OBElementTable::ParseLine(const char *buffer) |
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{ |
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int num,maxbonds; |
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char symbol[5]; |
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char name[BUFF_SIZE]; |
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double Rcov,Rvdw,mass, elNeg, ionize, elAffin; |
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double red, green, blue; |
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|
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if (buffer[0] != '#') // skip comment line (at the top) |
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{ |
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sscanf(buffer,"%d %s %lf %*f %lf %d %lf %lf %lf %lf %lf %lf %lf %s", |
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&num, |
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symbol, |
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&Rcov, |
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&Rvdw, |
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&maxbonds, |
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&mass, |
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&elNeg, |
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&ionize, |
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&elAffin, |
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&red, |
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&green, |
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&blue, |
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name); |
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|
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OBElement *ele = new OBElement(num,symbol,Rcov,Rvdw,maxbonds,mass,elNeg, |
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ionize, elAffin, red, green, blue, name); |
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_element.push_back(ele); |
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} |
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} |
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|
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unsigned int OBElementTable::GetNumberOfElements() |
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{ |
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if (!_init) |
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Init(); |
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|
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return _element.size(); |
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} |
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|
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char *OBElementTable::GetSymbol(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return("\0"); |
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|
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return(_element[atomicnum]->GetSymbol()); |
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} |
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|
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int OBElementTable::GetMaxBonds(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(0); |
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|
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return(_element[atomicnum]->GetMaxBonds()); |
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} |
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|
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double OBElementTable::GetElectroNeg(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(0.0); |
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|
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return(_element[atomicnum]->GetElectroNeg()); |
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} |
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|
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double OBElementTable::GetIonization(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(0.0); |
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|
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return(_element[atomicnum]->GetIonization()); |
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} |
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|
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|
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double OBElementTable::GetElectronAffinity(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(0.0); |
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|
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return(_element[atomicnum]->GetElectronAffinity()); |
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} |
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|
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vector<double> OBElementTable::GetRGB(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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vector <double> colors; |
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colors.reserve(3); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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{ |
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colors.push_back(0.0f); |
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colors.push_back(0.0f); |
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colors.push_back(0.0f); |
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return(colors); |
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} |
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|
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colors.push_back(_element[atomicnum]->GetRed()); |
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colors.push_back(_element[atomicnum]->GetGreen()); |
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colors.push_back(_element[atomicnum]->GetBlue()); |
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|
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return (colors); |
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} |
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|
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string OBElementTable::GetName(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return("Unknown"); |
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|
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return(_element[atomicnum]->GetName()); |
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} |
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|
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double OBElementTable::GetVdwRad(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(0.0); |
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|
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return(_element[atomicnum]->GetVdwRad()); |
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} |
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|
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double OBElementTable::CorrectedBondRad(int atomicnum, int hyb) |
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{ |
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double rad; |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(1.0); |
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|
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rad = _element[atomicnum]->GetCovalentRad(); |
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|
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if (hyb == 2) |
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rad *= 0.95; |
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else if (hyb == 1) |
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rad *= 0.90; |
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|
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return(rad); |
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} |
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|
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double OBElementTable::CorrectedVdwRad(int atomicnum, int hyb) |
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{ |
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double rad; |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(1.95); |
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|
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rad = _element[atomicnum]->GetVdwRad(); |
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|
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if (hyb == 2) |
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rad *= 0.95; |
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else if (hyb == 1) |
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rad *= 0.90; |
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|
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return(rad); |
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} |
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|
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double OBElementTable::GetCovalentRad(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(0.0); |
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|
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return(_element[atomicnum]->GetCovalentRad()); |
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} |
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|
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double OBElementTable::GetMass(int atomicnum) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (atomicnum < 0 || atomicnum > static_cast<int>(_element.size())) |
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return(0.0); |
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|
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return(_element[atomicnum]->GetMass()); |
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} |
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|
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int OBElementTable::GetAtomicNum(const char *sym) |
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{ |
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int temp; |
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return GetAtomicNum(sym, temp); |
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} |
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|
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int OBElementTable::GetAtomicNum(const char *sym, int &iso) |
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{ |
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if (!_init) |
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Init(); |
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|
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vector<OBElement*>::iterator i; |
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for (i = _element.begin();i != _element.end();i++) |
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if (!strncasecmp(sym,(*i)->GetSymbol(),2)) |
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return((*i)->GetAtomicNum()); |
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if (strcasecmp(sym, "D") == 0) |
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{ |
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iso = 2; |
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return(1); |
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} |
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else if (strcasecmp(sym, "T") == 0) |
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{ |
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iso = 3; |
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return(1); |
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} |
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else |
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iso = 0; |
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return(0); |
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} |
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|
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/** \class OBIsotopeTable |
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\brief Table of atomic isotope masses |
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|
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*/ |
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|
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OBIsotopeTable::OBIsotopeTable() |
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{ |
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_init = false; |
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STR_DEFINE(_dir, FRC_PATH); |
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_envvar = "FORCE_PARAM_PATH"; |
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_filename = "isotope.txt"; |
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_subdir = "data"; |
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_dataptr = IsotopeData; |
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} |
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|
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void OBIsotopeTable::ParseLine(const char *buffer) |
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{ |
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unsigned int atomicNum; |
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unsigned int i; |
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vector<string> vs; |
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|
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pair <unsigned int, double> entry; |
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vector <pair <unsigned int, double> > row; |
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|
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if (buffer[0] != '#') // skip comment line (at the top) |
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{ |
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tokenize(vs,buffer); |
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if (vs.size() > 3) // atomic number, 0, most abundant mass (...) |
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{ |
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atomicNum = atoi(vs[0].c_str()); |
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for (i = 1; i < vs.size() - 1; i += 2) // make sure i+1 still exists |
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{ |
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entry.first = atoi(vs[i].c_str()); // isotope |
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entry.second = atof(vs[i + 1].c_str()); // exact mass |
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row.push_back(entry); |
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} |
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_isotopes.push_back(row); |
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} |
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else |
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obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in isotope table isotope.txt", obInfo); |
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} |
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} |
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|
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double OBIsotopeTable::GetExactMass(const unsigned int ele, |
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const unsigned int isotope) |
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{ |
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if (!_init) |
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Init(); |
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|
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if (ele > _isotopes.size()) |
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return 0.0; |
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|
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unsigned int iso; |
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for (iso = 0; iso < _isotopes[ele].size(); iso++) |
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if (isotope == _isotopes[ele][iso].first) |
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return _isotopes[ele][iso].second; |
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|
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return 0.0; |
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} |
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|
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/** \class OBTypeTable |
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\brief Atom Type Translation Table |
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|
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Molecular file formats frequently store information about atoms in an |
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atom type field. Some formats store only the element for each atom, |
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while others include hybridization and local environments, such as the |
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Sybyl mol2 atom type field. The OBTypeTable class acts as a translation |
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table to convert atom types between a number of different molecular |
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file formats. The constructor for OBTypeTable automatically reads the |
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text file types.txt. Just as OBElementTable, an instance of |
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OBTypeTable (ttab) is declared external in data.cpp and is referenced as |
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extern OBTypeTable ttab in mol.h. The following code demonstrates how |
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to use the OBTypeTable class to translate the internal representation |
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of atom types in an OBMol Internal to Sybyl Mol2 atom types. |
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|
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\code |
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ttab.SetFromType("INT"); |
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ttab.SetToType("SYB"); |
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OBAtom *atom; |
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vector<OBAtom*>::iterator i; |
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string src,dst; |
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for (atom = mol.BeginAtom(i);atom;atom = mol.EndAtom(i)) |
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{ |
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src = atom->GetType(); |
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ttab.Translate(dst,src); |
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cout << "atom number " << atom->GetIdx() << "has mol2 type " << dst << endl; |
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} |
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\endcode |
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|
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Current atom types include (defined in the top line of the data file types.txt): |
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- INT (Open Babel internal codes) |
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- ATN (atomic numbers) |
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- HYB (hybridization) |
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- MMD |
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- MM2 (MM2 force field) |
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- XYZ (element symbols from XYZ file format) |
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- ALC (Alchemy file) |
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- HAD |
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- MCML |
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- C3D (Chem3D) |
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- SYB (Sybyl mol2) |
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- MOL |
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- MAP |
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- DRE |
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- XED (XED format) |
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- DOK (Dock) |
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- M3D |
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*/ |
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|
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OBTypeTable::OBTypeTable() |
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{ |
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_init = false; |
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STR_DEFINE(_dir, FRC_PATH); |
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_envvar = "FORCE_PARAM_PATH"; |
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_filename = "types.txt"; |
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_subdir = "data"; |
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_dataptr = TypesData; |
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_linecount = 0; |
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_from = _to = -1; |
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} |
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|
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void OBTypeTable::ParseLine(const char *buffer) |
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{ |
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if (buffer[0] == '#') |
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return; // just a comment line |
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|
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if (_linecount == 0) |
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sscanf(buffer,"%d%d",&_nrows,&_ncols); |
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else if (_linecount == 1) |
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tokenize(_colnames,buffer); |
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else |
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{ |
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vector<string> vc; |
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tokenize(vc,buffer); |
| 460 |
if (vc.size() == (unsigned)_ncols) |
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_table.push_back(vc); |
| 462 |
else |
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{ |
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stringstream errorMsg; |
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errorMsg << " Could not parse line in type translation table types.txt -- incorect number of columns"; |
| 466 |
errorMsg << " found " << vc.size() << " expected " << _ncols << "."; |
| 467 |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo); |
| 468 |
} |
| 469 |
} |
| 470 |
_linecount++; |
| 471 |
} |
| 472 |
|
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bool OBTypeTable::SetFromType(const char* from) |
| 474 |
{ |
| 475 |
if (!_init) |
| 476 |
Init(); |
| 477 |
|
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string tmp = from; |
| 479 |
|
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unsigned int i; |
| 481 |
for (i = 0;i < _colnames.size();i++) |
| 482 |
if (tmp == _colnames[i]) |
| 483 |
{ |
| 484 |
_from = i; |
| 485 |
return(true); |
| 486 |
} |
| 487 |
|
| 488 |
obErrorLog.ThrowError(__FUNCTION__, "Requested type column not found", obInfo); |
| 489 |
|
| 490 |
return(false); |
| 491 |
} |
| 492 |
|
| 493 |
bool OBTypeTable::SetToType(const char* to) |
| 494 |
{ |
| 495 |
if (!_init) |
| 496 |
Init(); |
| 497 |
|
| 498 |
string tmp = to; |
| 499 |
|
| 500 |
unsigned int i; |
| 501 |
for (i = 0;i < _colnames.size();i++) |
| 502 |
if (tmp == _colnames[i]) |
| 503 |
{ |
| 504 |
_to = i; |
| 505 |
return(true); |
| 506 |
} |
| 507 |
|
| 508 |
obErrorLog.ThrowError(__FUNCTION__, "Requested type column not found", obInfo); |
| 509 |
|
| 510 |
return(false); |
| 511 |
} |
| 512 |
|
| 513 |
bool OBTypeTable::Translate(char *to, const char *from) |
| 514 |
{ |
| 515 |
if (!_init) |
| 516 |
Init(); |
| 517 |
|
| 518 |
bool rval; |
| 519 |
string sto,sfrom; |
| 520 |
sfrom = from; |
| 521 |
rval = Translate(sto,sfrom); |
| 522 |
strcpy(to,(char*)sto.c_str()); |
| 523 |
|
| 524 |
return(rval); |
| 525 |
} |
| 526 |
|
| 527 |
bool OBTypeTable::Translate(string &to, const string &from) |
| 528 |
{ |
| 529 |
if (!_init) |
| 530 |
Init(); |
| 531 |
|
| 532 |
if (from == "") |
| 533 |
return(false); |
| 534 |
|
| 535 |
if (_from >= 0 && _to >= 0 && |
| 536 |
_from < _table.size() && _to < _table.size()) |
| 537 |
{ |
| 538 |
vector<vector<string> >::iterator i; |
| 539 |
for (i = _table.begin();i != _table.end();i++) |
| 540 |
if ((signed)(*i).size() > _from && (*i)[_from] == from) |
| 541 |
{ |
| 542 |
to = (*i)[_to]; |
| 543 |
return(true); |
| 544 |
} |
| 545 |
} |
| 546 |
|
| 547 |
// Throw an error, copy the string and return false |
| 548 |
obErrorLog.ThrowError(__FUNCTION__, "Cannot perform atom type translation: table cannot find requested types.", obWarning); |
| 549 |
to = from; |
| 550 |
return(false); |
| 551 |
} |
| 552 |
|
| 553 |
std::string OBTypeTable::GetFromType() |
| 554 |
{ |
| 555 |
if (!_init) |
| 556 |
Init(); |
| 557 |
|
| 558 |
if (_from > 0 && _from < _table.size()) |
| 559 |
return( _colnames[_from] ); |
| 560 |
else |
| 561 |
return( _colnames[0] ); |
| 562 |
} |
| 563 |
|
| 564 |
std::string OBTypeTable::GetToType() |
| 565 |
{ |
| 566 |
if (!_init) |
| 567 |
Init(); |
| 568 |
|
| 569 |
if (_to > 0 && _to < _table.size()) |
| 570 |
return( _colnames[_to] ); |
| 571 |
else |
| 572 |
return( _colnames[0] ); |
| 573 |
} |
| 574 |
|
| 575 |
void Toupper(string &s) |
| 576 |
{ |
| 577 |
unsigned int i; |
| 578 |
for (i = 0;i < s.size();i++) |
| 579 |
s[i] = toupper(s[i]); |
| 580 |
} |
| 581 |
|
| 582 |
void Tolower(string &s) |
| 583 |
{ |
| 584 |
unsigned int i; |
| 585 |
for (i = 0;i < s.size();i++) |
| 586 |
s[i] = tolower(s[i]); |
| 587 |
} |
| 588 |
|
| 589 |
/////////////////////////////////////////////////////////////////////// |
| 590 |
OBResidueData::OBResidueData() |
| 591 |
{ |
| 592 |
_init = false; |
| 593 |
STR_DEFINE(_dir, FRC_PATH); |
| 594 |
_envvar = "FORCE_PARAM_PATH"; |
| 595 |
_filename = "resdata.txt"; |
| 596 |
_subdir = "data"; |
| 597 |
_dataptr = ResidueData; |
| 598 |
} |
| 599 |
|
| 600 |
bool OBResidueData::AssignBonds(OBMol &mol,OBBitVec &bv) |
| 601 |
{ |
| 602 |
OBAtom *a1,*a2; |
| 603 |
OBResidue *r1,*r2; |
| 604 |
vector<OBNodeBase*>::iterator i,j; |
| 605 |
vector3 v; |
| 606 |
|
| 607 |
int bo; |
| 608 |
unsigned int skipres=0; |
| 609 |
string rname = ""; |
| 610 |
//assign residue bonds |
| 611 |
for (a1 = mol.BeginAtom(i);a1;a1 = mol.NextAtom(i)) |
| 612 |
{ |
| 613 |
r1 = a1->GetResidue(); |
| 614 |
if (skipres && r1->GetNum() == skipres) |
| 615 |
continue; |
| 616 |
|
| 617 |
if (r1->GetName() != rname) |
| 618 |
{ |
| 619 |
skipres = SetResName(r1->GetName()) ? 0 : r1->GetNum(); |
| 620 |
rname = r1->GetName(); |
| 621 |
} |
| 622 |
//assign bonds for each atom |
| 623 |
for (j=i,a2 = mol.NextAtom(j);a2;a2 = mol.NextAtom(j)) |
| 624 |
{ |
| 625 |
r2 = a2->GetResidue(); |
| 626 |
if (r1->GetNum() != r2->GetNum()) |
| 627 |
break; |
| 628 |
if (r1->GetName() != r2->GetName()) |
| 629 |
break; |
| 630 |
|
| 631 |
if ((bo = LookupBO(r1->GetAtomID(a1),r2->GetAtomID(a2)))) |
| 632 |
{ |
| 633 |
v = a1->GetVector() - a2->GetVector(); |
| 634 |
if (v.length_2() < 3.5) //check by distance |
| 635 |
mol.AddBond(a1->GetIdx(),a2->GetIdx(),bo); |
| 636 |
} |
| 637 |
} |
| 638 |
} |
| 639 |
|
| 640 |
int hyb; |
| 641 |
string type; |
| 642 |
|
| 643 |
//types and hybridization |
| 644 |
for (a1 = mol.BeginAtom(i);a1;a1 = mol.NextAtom(i)) |
| 645 |
{ |
| 646 |
if (a1->IsOxygen() && !a1->GetValence()) |
| 647 |
{ |
| 648 |
a1->SetType("O3"); |
| 649 |
continue; |
| 650 |
} |
| 651 |
|
| 652 |
if (a1->IsHydrogen()) |
| 653 |
{ |
| 654 |
a1->SetType("H"); |
| 655 |
continue; |
| 656 |
} |
| 657 |
|
| 658 |
r1 = a1->GetResidue(); |
| 659 |
if (skipres && r1->GetNum() == skipres) |
| 660 |
continue; |
| 661 |
|
| 662 |
if (r1->GetName() != rname) |
| 663 |
{ |
| 664 |
skipres = SetResName(r1->GetName()) ? 0 : r1->GetNum(); |
| 665 |
rname = r1->GetName(); |
| 666 |
} |
| 667 |
|
| 668 |
//***valence rule for O- |
| 669 |
if (a1->IsOxygen() && a1->GetValence() == 1) |
| 670 |
{ |
| 671 |
OBBond *bond; |
| 672 |
bond = (OBBond*)*(a1->BeginBonds()); |
| 673 |
if (bond->GetBO() == 2) |
| 674 |
{ |
| 675 |
a1->SetType("O2"); |
| 676 |
a1->SetHyb(2); |
| 677 |
} |
| 678 |
if (bond->GetBO() == 1) |
| 679 |
{ |
| 680 |
a1->SetType("O-"); |
| 681 |
a1->SetHyb(3); |
| 682 |
a1->SetFormalCharge(-1); |
| 683 |
} |
| 684 |
} |
| 685 |
else |
| 686 |
if (LookupType(r1->GetAtomID(a1),type,hyb)) |
| 687 |
{ |
| 688 |
a1->SetType(type); |
| 689 |
a1->SetHyb(hyb); |
| 690 |
} |
| 691 |
else // try to figure it out by bond order ??? |
| 692 |
{} |
| 693 |
} |
| 694 |
|
| 695 |
return(true); |
| 696 |
} |
| 697 |
|
| 698 |
void OBResidueData::ParseLine(const char *buffer) |
| 699 |
{ |
| 700 |
int bo; |
| 701 |
string s; |
| 702 |
vector<string> vs; |
| 703 |
|
| 704 |
if (buffer[0] == '#') |
| 705 |
return; |
| 706 |
|
| 707 |
tokenize(vs,buffer); |
| 708 |
if (!vs.empty()) |
| 709 |
{ |
| 710 |
if (vs[0] == "BOND") |
| 711 |
{ |
| 712 |
s = (vs[1] < vs[2]) ? vs[1] + " " + vs[2] : |
| 713 |
vs[2] + " " + vs[1]; |
| 714 |
bo = atoi(vs[3].c_str()); |
| 715 |
_vtmp.push_back(pair<string,int> (s,bo)); |
| 716 |
} |
| 717 |
|
| 718 |
if (vs[0] == "ATOM" && vs.size() == 4) |
| 719 |
{ |
| 720 |
_vatmtmp.push_back(vs[1]); |
| 721 |
_vatmtmp.push_back(vs[2]); |
| 722 |
_vatmtmp.push_back(vs[3]); |
| 723 |
} |
| 724 |
|
| 725 |
if (vs[0] == "RES") |
| 726 |
_resname.push_back(vs[1]); |
| 727 |
|
| 728 |
if (vs[0]== "END") |
| 729 |
{ |
| 730 |
_resatoms.push_back(_vatmtmp); |
| 731 |
_resbonds.push_back(_vtmp); |
| 732 |
_vtmp.clear(); |
| 733 |
_vatmtmp.clear(); |
| 734 |
} |
| 735 |
} |
| 736 |
} |
| 737 |
|
| 738 |
bool OBResidueData::SetResName(const string &s) |
| 739 |
{ |
| 740 |
unsigned int i; |
| 741 |
for (i = 0;i < _resname.size();i++) |
| 742 |
if (_resname[i] == s) |
| 743 |
{ |
| 744 |
_resnum = i; |
| 745 |
return(true); |
| 746 |
} |
| 747 |
|
| 748 |
_resnum = -1; |
| 749 |
return(false); |
| 750 |
} |
| 751 |
|
| 752 |
int OBResidueData::LookupBO(const string &s) |
| 753 |
{ |
| 754 |
if (_resnum == -1) |
| 755 |
return(0); |
| 756 |
|
| 757 |
unsigned int i; |
| 758 |
for (i = 0;i < _resbonds[_resnum].size();i++) |
| 759 |
if (_resbonds[_resnum][i].first == s) |
| 760 |
return(_resbonds[_resnum][i].second); |
| 761 |
|
| 762 |
return(0); |
| 763 |
} |
| 764 |
|
| 765 |
int OBResidueData::LookupBO(const string &s1, const string &s2) |
| 766 |
{ |
| 767 |
if (_resnum == -1) |
| 768 |
return(0); |
| 769 |
string s; |
| 770 |
|
| 771 |
s = (s1 < s2) ? s1 + " " + s2 : s2 + " " + s1; |
| 772 |
|
| 773 |
unsigned int i; |
| 774 |
for (i = 0;i < _resbonds[_resnum].size();i++) |
| 775 |
if (_resbonds[_resnum][i].first == s) |
| 776 |
return(_resbonds[_resnum][i].second); |
| 777 |
|
| 778 |
return(0); |
| 779 |
} |
| 780 |
|
| 781 |
bool OBResidueData::LookupType(const string &atmid,string &type,int &hyb) |
| 782 |
{ |
| 783 |
if (_resnum == -1) |
| 784 |
return(false); |
| 785 |
|
| 786 |
string s; |
| 787 |
vector<string>::iterator i; |
| 788 |
|
| 789 |
for (i = _resatoms[_resnum].begin();i != _resatoms[_resnum].end();i+=3) |
| 790 |
if (atmid == *i) |
| 791 |
{ |
| 792 |
i++; |
| 793 |
type = *i; |
| 794 |
i++; |
| 795 |
hyb = atoi((*i).c_str()); |
| 796 |
return(true); |
| 797 |
} |
| 798 |
|
| 799 |
return(false); |
| 800 |
} |
| 801 |
|
| 802 |
void OBGlobalDataBase::Init() |
| 803 |
{ |
| 804 |
if (_init) |
| 805 |
return; |
| 806 |
_init = true; |
| 807 |
|
| 808 |
char buffer[BUFF_SIZE],subbuffer[BUFF_SIZE]; |
| 809 |
ifstream ifs1, ifs2, ifs3, ifs4, *ifsP; |
| 810 |
// First, look for an environment variable |
| 811 |
if (getenv(_envvar.c_str()) != NULL) |
| 812 |
{ |
| 813 |
strcpy(buffer,getenv(_envvar.c_str())); |
| 814 |
strcat(buffer,FILE_SEP_CHAR); |
| 815 |
|
| 816 |
if (!_subdir.empty()) |
| 817 |
{ |
| 818 |
strcpy(subbuffer,buffer); |
| 819 |
strcat(subbuffer,_subdir.c_str()); |
| 820 |
strcat(subbuffer,FILE_SEP_CHAR); |
| 821 |
} |
| 822 |
|
| 823 |
strcat(buffer,(char*)_filename.c_str()); |
| 824 |
strcat(subbuffer,(char*)_filename.c_str()); |
| 825 |
|
| 826 |
ifs1.open(subbuffer); |
| 827 |
ifsP= &ifs1; |
| 828 |
if (!(*ifsP)) |
| 829 |
{ |
| 830 |
ifs2.open(buffer); |
| 831 |
ifsP = &ifs2; |
| 832 |
} |
| 833 |
} |
| 834 |
// Then, check the configured data directory |
| 835 |
else // if (!(*ifsP)) |
| 836 |
{ |
| 837 |
strcpy(buffer,_dir.c_str()); |
| 838 |
strcat(buffer,FILE_SEP_CHAR); |
| 839 |
|
| 840 |
strcpy(subbuffer,buffer); |
| 841 |
strcat(subbuffer,BABEL_VERSION); |
| 842 |
strcat(subbuffer,FILE_SEP_CHAR); |
| 843 |
strcat(subbuffer,(char*)_filename.c_str()); |
| 844 |
|
| 845 |
strcat(buffer,(char*)_filename.c_str()); |
| 846 |
|
| 847 |
ifs3.open(subbuffer); |
| 848 |
ifsP= &ifs3; |
| 849 |
if (!(*ifsP)) |
| 850 |
{ |
| 851 |
ifs4.open(buffer); |
| 852 |
ifsP = &ifs4; |
| 853 |
} |
| 854 |
} |
| 855 |
|
| 856 |
if ((*ifsP)) |
| 857 |
{ |
| 858 |
while(ifsP->getline(buffer,BUFF_SIZE)) |
| 859 |
ParseLine(buffer); |
| 860 |
} |
| 861 |
|
| 862 |
else |
| 863 |
// If all else fails, use the compiled in values |
| 864 |
if (_dataptr) |
| 865 |
{ |
| 866 |
const char *p1,*p2; |
| 867 |
for (p1 = p2 = _dataptr;*p2 != '\0';p2++) |
| 868 |
if (*p2 == '\n') |
| 869 |
{ |
| 870 |
strncpy(buffer, p1, (p2 - p1)); |
| 871 |
buffer[(p2 - p1)] = '\0'; |
| 872 |
ParseLine(buffer); |
| 873 |
p1 = ++p2; |
| 874 |
} |
| 875 |
} |
| 876 |
else |
| 877 |
{ |
| 878 |
string s = "Unable to open data file '"; |
| 879 |
s += _filename; |
| 880 |
s += "'"; |
| 881 |
obErrorLog.ThrowError(__FUNCTION__, s, obWarning); |
| 882 |
} |
| 883 |
|
| 884 |
if (ifs1) |
| 885 |
ifs1.close(); |
| 886 |
if (ifs2) |
| 887 |
ifs2.close(); |
| 888 |
if (ifs3) |
| 889 |
ifs3.close(); |
| 890 |
if (ifs4) |
| 891 |
ifs4.close(); |
| 892 |
|
| 893 |
if (GetSize() == 0) |
| 894 |
{ |
| 895 |
string s = "Cannot initialize database '"; |
| 896 |
s += _filename; |
| 897 |
s += "' which may cause further errors."; |
| 898 |
obErrorLog.ThrowError(__FUNCTION__, "Cannot initialize database", obWarning); |
| 899 |
} |
| 900 |
|
| 901 |
} |
| 902 |
|
| 903 |
} // end namespace OpenBabel |
| 904 |
|
| 905 |
//! \file data.cpp |
| 906 |
//! \brief Global data and resource file parsers. |
