src/utils/ElementsTable.cpp

/**********************************************************************

This basic Periodic Table class was originally taken from the data.cpp
file in OpenBabel. The code has been modified to match the OOPSE coding style.

We have retained the OpenBabel copyright and GPL license on this class:  

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
 
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
 
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 version 2 of the License.
 
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.
***********************************************************************/

/**
 * @file ElementsTable.cpp
 * @author gezelter
 * @date 12/21/2007
 * @time 11:30am
 * @version 1.0
 */

#include <iostream>
#include "config.h"
#include <cstdlib>
#include <string>
#include <fstream>
#include <cstdlib>
#include "utils/ElementsTable.hpp"
#include "utils/simError.h"
#include "io/basic_ifstrstream.hpp"

#if !HAVE_STRNCASECMP
extern "C" int strncasecmp(const char *s1, const char *s2, size_t n);
#endif

#ifdef WIN32
#define FILE_SEP_CHAR "\\"
#else
#define FILE_SEP_CHAR "/"
#endif

#ifndef BUFF_SIZE
#define BUFF_SIZE 32768
#endif

namespace oopse {

  ElementsTable etab;

  ElementsTable::ElementsTable() {
    init_ = false;
    STR_DEFINE(dir_, FRC_PATH );
    envvar_ = "FORCE_PARAM_PATH";
    filename_ = "element.txt";
  }
  
  ElementsTable::~ElementsTable() {
    std::vector<Element*>::iterator i;
    for (i = elements_.begin(); i != elements_.end(); i++)
      delete *i;
  }
  
  void ElementsTable::ParseLine(const char *line) {
    int num, maxbonds;
    char symbol[5];
    char name[256];
    RealType Rcov,Rvdw,mass, elNeg, ionize, elAffin;
    RealType red, green, blue;

    // skip comment line (at the top)
    
    if (line[0] != '#')  {
      sscanf(line,"%d %5s %lf %*f %lf %d %lf %lf %lf %lf %lf %lf %lf %255s",
             &num,
             symbol,
             &Rcov,
             &Rvdw,
             &maxbonds,
             &mass,
             &elNeg,
             &ionize,
             &elAffin,
             &red,
             &green,
             &blue,
             name);
    
      Element *ele = new Element(num, symbol, Rcov, Rvdw, maxbonds, mass, 
                                 elNeg, ionize, elAffin, red, green, blue, 
                                 name);
      elements_.push_back(ele);

    }
  }

  unsigned int ElementsTable::GetNumberOfElements() { 
    if (!init_)
      Init();
    
    return elements_.size();
  }

  char *ElementsTable::GetSymbol(int atomicnum) {
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return("\0");
    
    return(elements_[atomicnum]->GetSymbol());
  }

  int ElementsTable::GetMaxBonds(int atomicnum) {
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(0);
    
    return(elements_[atomicnum]->GetMaxBonds());
  }
  
  RealType ElementsTable::GetElectroNeg(int atomicnum) {
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(0.0);
    
    return(elements_[atomicnum]->GetElectroNeg());
  }
  
  RealType ElementsTable::GetIonization(int atomicnum) {
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(0.0);
    
    return(elements_[atomicnum]->GetIonization());
  }
  

  RealType ElementsTable::GetElectronAffinity(int atomicnum) {
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(0.0);

    return(elements_[atomicnum]->GetElectronAffinity());
  }
  
  std::vector<RealType> ElementsTable::GetRGB(int atomicnum) {
    if (!init_)
      Init();
    
    std::vector <RealType> colors;
    colors.reserve(3);
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size())) {
      colors.push_back(0.0);
      colors.push_back(0.0);
      colors.push_back(0.0);
      return(colors);
    }

    colors.push_back(elements_[atomicnum]->GetRed());
    colors.push_back(elements_[atomicnum]->GetGreen());
    colors.push_back(elements_[atomicnum]->GetBlue());
    
    return (colors);
  }
  
  std::string ElementsTable::GetName(int atomicnum) {
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return("Unknown");
    
    return(elements_[atomicnum]->GetName());
  }

  RealType ElementsTable::GetVdwRad(int atomicnum) {
    if (!init_)
      Init();

    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(0.0);

    return(elements_[atomicnum]->GetVdwRad());
  }
  
  RealType ElementsTable::CorrectedBondRad(int atomicnum, int hyb) {
    RealType rad;
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(1.0);
    
    rad = elements_[atomicnum]->GetCovalentRad();
    
    if (hyb == 2)
      rad *= 0.95;
    else if (hyb == 1)
      rad *= 0.90;

    return(rad);
  }

  RealType ElementsTable::CorrectedVdwRad(int atomicnum, int hyb) {
    RealType rad;
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(1.95);
    
    rad = elements_[atomicnum]->GetVdwRad();
    
    if (hyb == 2)
      rad *= 0.95;
    else if (hyb == 1)
      rad *= 0.90;
    
    return(rad);
  }

  RealType ElementsTable::GetCovalentRad(int atomicnum) {
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(0.0);
    
    return(elements_[atomicnum]->GetCovalentRad());
  }
  
  RealType ElementsTable::GetMass(int atomicnum) {
    if (!init_)
      Init();
    
    if (atomicnum < 0 || atomicnum > static_cast<int>(elements_.size()))
      return(0.0);
    
    return(elements_[atomicnum]->GetMass());
  }
  
  int ElementsTable::GetAtomicNum(const char *sym) {
    int temp;
    return GetAtomicNum(sym, temp);
  }

  int ElementsTable::GetAtomicNum(const char *sym, int &iso) {
    if (!init_)
      Init();
    
    std::vector<Element*>::iterator i;
    for (i = elements_.begin();i != elements_.end();i++)
      if (!strncasecmp(sym,(*i)->GetSymbol(),2))
        return((*i)->GetAtomicNum());

    if (strcasecmp(sym, "D") == 0) {
      iso = 2;
      return(1);
    } else if (strcasecmp(sym, "T") == 0) {
      iso = 3;
      return(1);
    } else 
      iso = 0;
    return(0);
  }

  void ElementsTable::Init() {
    if (init_)
      return;
    init_ = true;
    
    std::string buffer, subbuffer;
    ifstrstream ifs1, ifs2, ifs3, ifs4, *ifsP;
    // First, look for an environment variable
    if (getenv(envvar_.c_str()) != NULL) {
      buffer = getenv(envvar_.c_str());
      buffer += FILE_SEP_CHAR;
      
      if (!subdir_.empty()) {
        subbuffer = buffer;
        subbuffer += subdir_;
        subbuffer += FILE_SEP_CHAR;
      }
      
      buffer += filename_;
      subbuffer += filename_;
      
      ifs1.open(subbuffer.c_str());
      ifsP= &ifs1;
      if (!(*ifsP)) {
        ifs2.open(buffer.c_str());
        ifsP = &ifs2;
      }
    } else {
      sprintf( painCave.errMsg,
               "ElementsTable error.\n"
               "\tunable to open datafile %s \n", filename_.c_str());
      painCave.isFatal = 0;
      simError();
    }
      
    char charBuffer[BUFF_SIZE];
    if ((*ifsP)) {
      while(ifsP->getline(charBuffer,BUFF_SIZE))
        ParseLine(charBuffer);
      
      if (ifs1)
        ifs1.close();
      if (ifs2)
        ifs2.close();
      if (ifs3)
        ifs3.close();
      if (ifs4)
        ifs4.close();
      
      if (GetSize() == 0) {
        sprintf( painCave.errMsg,
                 "ElementsTable error.\n"
                 "\tCannot initialize database %s \n", filename_.c_str());
        painCave.isFatal = 0;
        simError();
      }
    
    }
  
  }
}
Revision:	1293
Committed:	Sun Sep 14 01:32:26 2008 UTC (16 years, 7 months ago) by chuckv
File size:	8361 byte(s)
Log Message:	Added large quantities of code for convex hull and constant pressure langevin dynamics.
#	User	Rev	Content
1	gezelter	1210	/**********************************************************************
2
3			This basic Periodic Table class was originally taken from the data.cpp
4			file in OpenBabel. The code has been modified to match the OOPSE coding style.
5
6			We have retained the OpenBabel copyright and GPL license on this class:
7
8			Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
9			Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
10
11			This file is part of the Open Babel project.
12			For more information, see <http://openbabel.sourceforge.net/>
13
14			This program is free software; you can redistribute it and/or modify
15			it under the terms of the GNU General Public License as published by
16			the Free Software Foundation version 2 of the License.
17
18			This program is distributed in the hope that it will be useful,
19			but WITHOUT ANY WARRANTY; without even the implied warranty of
20			MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
21			GNU General Public License for more details.
22			***********************************************************************/
23
24			/**
25			* @file ElementsTable.cpp
26			* @author gezelter
27			* @date 12/21/2007
28			* @time 11:30am
29			* @version 1.0
30			*/
31
32	chuckv	1293	#include <iostream>
33	gezelter	1210	#include "config.h"
34	cli2	1290	#include <cstdlib>
35	gezelter	1210	#include <string>
36			#include <fstream>
37	gezelter	1291	#include <cstdlib>
38	gezelter	1210	#include "utils/ElementsTable.hpp"
39			#include "utils/simError.h"
40	chuckv	1224	#include "io/basic_ifstrstream.hpp"
41	gezelter	1210
42			#if !HAVE_STRNCASECMP
43			extern "C" int strncasecmp(const char s1, const char s2, size_t n);
44			#endif
45
46			#ifdef WIN32
47			#define FILE_SEP_CHAR "\\"
48			#else
49			#define FILE_SEP_CHAR "/"
50			#endif
51
52			#ifndef BUFF_SIZE
53			#define BUFF_SIZE 32768
54			#endif
55
56			namespace oopse {
57
58			ElementsTable etab;
59
60			ElementsTable::ElementsTable() {
61			init_ = false;
62			STR_DEFINE(dir_, FRC_PATH );
63			envvar_ = "FORCE_PARAM_PATH";
64			filename_ = "element.txt";
65			}
66
67			ElementsTable::~ElementsTable() {
68			std::vector<Element*>::iterator i;
69			for (i = elements_.begin(); i != elements_.end(); i++)
70			delete *i;
71			}
72
73			void ElementsTable::ParseLine(const char *line) {
74			int num, maxbonds;
75			char symbol[5];
76			char name[256];
77			RealType Rcov,Rvdw,mass, elNeg, ionize, elAffin;
78			RealType red, green, blue;
79
80			// skip comment line (at the top)
81
82			if (line[0] != '#') {
83			sscanf(line,"%d %5s %lf %*f %lf %d %lf %lf %lf %lf %lf %lf %lf %255s",
84			&num,
85			symbol,
86			&Rcov,
87			&Rvdw,
88			&maxbonds,
89			&mass,
90			&elNeg,
91			&ionize,
92			&elAffin,
93			&red,
94			&green,
95			&blue,
96			name);
97
98			Element *ele = new Element(num, symbol, Rcov, Rvdw, maxbonds, mass,
99			elNeg, ionize, elAffin, red, green, blue,
100			name);
101			elements_.push_back(ele);
102	chuckv	1293
103	gezelter	1210	}
104			}
105
106			unsigned int ElementsTable::GetNumberOfElements() {
107			if (!init_)
108			Init();
109
110			return elements_.size();
111			}
112
113			char *ElementsTable::GetSymbol(int atomicnum) {
114			if (!init_)
115			Init();
116
117			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
118			return("\0");
119
120			return(elements_[atomicnum]->GetSymbol());
121			}
122
123			int ElementsTable::GetMaxBonds(int atomicnum) {
124			if (!init_)
125			Init();
126
127			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
128			return(0);
129
130			return(elements_[atomicnum]->GetMaxBonds());
131			}
132
133			RealType ElementsTable::GetElectroNeg(int atomicnum) {
134			if (!init_)
135			Init();
136
137			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
138			return(0.0);
139
140			return(elements_[atomicnum]->GetElectroNeg());
141			}
142
143			RealType ElementsTable::GetIonization(int atomicnum) {
144			if (!init_)
145			Init();
146
147			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
148			return(0.0);
149
150			return(elements_[atomicnum]->GetIonization());
151			}
152
153
154			RealType ElementsTable::GetElectronAffinity(int atomicnum) {
155			if (!init_)
156			Init();
157
158			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
159			return(0.0);
160
161			return(elements_[atomicnum]->GetElectronAffinity());
162			}
163
164			std::vector<RealType> ElementsTable::GetRGB(int atomicnum) {
165			if (!init_)
166			Init();
167
168			std::vector <RealType> colors;
169			colors.reserve(3);
170
171			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size())) {
172			colors.push_back(0.0);
173			colors.push_back(0.0);
174			colors.push_back(0.0);
175			return(colors);
176			}
177
178			colors.push_back(elements_[atomicnum]->GetRed());
179			colors.push_back(elements_[atomicnum]->GetGreen());
180			colors.push_back(elements_[atomicnum]->GetBlue());
181
182			return (colors);
183			}
184
185			std::string ElementsTable::GetName(int atomicnum) {
186			if (!init_)
187			Init();
188
189			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
190			return("Unknown");
191
192			return(elements_[atomicnum]->GetName());
193			}
194
195			RealType ElementsTable::GetVdwRad(int atomicnum) {
196			if (!init_)
197			Init();
198
199			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
200			return(0.0);
201
202			return(elements_[atomicnum]->GetVdwRad());
203			}
204
205			RealType ElementsTable::CorrectedBondRad(int atomicnum, int hyb) {
206			RealType rad;
207			if (!init_)
208			Init();
209
210			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
211			return(1.0);
212
213			rad = elements_[atomicnum]->GetCovalentRad();
214
215			if (hyb == 2)
216			rad *= 0.95;
217			else if (hyb == 1)
218			rad *= 0.90;
219
220			return(rad);
221			}
222
223			RealType ElementsTable::CorrectedVdwRad(int atomicnum, int hyb) {
224			RealType rad;
225			if (!init_)
226			Init();
227
228			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
229			return(1.95);
230
231			rad = elements_[atomicnum]->GetVdwRad();
232
233			if (hyb == 2)
234			rad *= 0.95;
235			else if (hyb == 1)
236			rad *= 0.90;
237
238			return(rad);
239			}
240
241			RealType ElementsTable::GetCovalentRad(int atomicnum) {
242			if (!init_)
243			Init();
244
245			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
246			return(0.0);
247
248			return(elements_[atomicnum]->GetCovalentRad());
249			}
250
251			RealType ElementsTable::GetMass(int atomicnum) {
252			if (!init_)
253			Init();
254
255			if (atomicnum < 0 \|\| atomicnum > static_cast<int>(elements_.size()))
256			return(0.0);
257
258			return(elements_[atomicnum]->GetMass());
259			}
260
261			int ElementsTable::GetAtomicNum(const char *sym) {
262			int temp;
263			return GetAtomicNum(sym, temp);
264			}
265
266			int ElementsTable::GetAtomicNum(const char *sym, int &iso) {
267			if (!init_)
268			Init();
269
270			std::vector<Element*>::iterator i;
271			for (i = elements_.begin();i != elements_.end();i++)
272			if (!strncasecmp(sym,(*i)->GetSymbol(),2))
273			return((*i)->GetAtomicNum());
274
275			if (strcasecmp(sym, "D") == 0) {
276			iso = 2;
277			return(1);
278			} else if (strcasecmp(sym, "T") == 0) {
279			iso = 3;
280			return(1);
281			} else
282			iso = 0;
283			return(0);
284			}
285
286			void ElementsTable::Init() {
287			if (init_)
288			return;
289			init_ = true;
290
291			std::string buffer, subbuffer;
292	chuckv	1224	ifstrstream ifs1, ifs2, ifs3, ifs4, *ifsP;
293	gezelter	1210	// First, look for an environment variable
294			if (getenv(envvar_.c_str()) != NULL) {
295			buffer = getenv(envvar_.c_str());
296			buffer += FILE_SEP_CHAR;
297
298			if (!subdir_.empty()) {
299			subbuffer = buffer;
300			subbuffer += subdir_;
301			subbuffer += FILE_SEP_CHAR;
302			}
303
304			buffer += filename_;
305			subbuffer += filename_;
306
307			ifs1.open(subbuffer.c_str());
308			ifsP= &ifs1;
309			if (!(*ifsP)) {
310			ifs2.open(buffer.c_str());
311			ifsP = &ifs2;
312			}
313			} else {
314			sprintf( painCave.errMsg,
315			"ElementsTable error.\n"
316			"\tunable to open datafile %s \n", filename_.c_str());
317			painCave.isFatal = 0;
318			simError();
319			}
320
321			char charBuffer[BUFF_SIZE];
322			if ((*ifsP)) {
323			while(ifsP->getline(charBuffer,BUFF_SIZE))
324			ParseLine(charBuffer);
325	chuckv	1293
326			if (ifs1)
327			ifs1.close();
328			if (ifs2)
329			ifs2.close();
330			if (ifs3)
331			ifs3.close();
332			if (ifs4)
333			ifs4.close();
334
335			if (GetSize() == 0) {
336			sprintf( painCave.errMsg,
337			"ElementsTable error.\n"
338			"\tCannot initialize database %s \n", filename_.c_str());
339			painCave.isFatal = 0;
340			simError();
341			}
342	gezelter	1210
343			}
344
345			}
346			}