src/openbabel/obutil.hpp

/**********************************************************************
obutil.h - Various utility methods.
 
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.
***********************************************************************/

#ifndef OB_UTIL_H
#define OB_UTIL_H

#include "config.h"

#if HAVE_IOSTREAM
#include <iostream>
#elif HAVE_IOSTREAM_H
#include <iostream.h>
#endif

#if TIME_WITH_SYS_TIME
#include <sys/time.h>
#include <time.h>
#else
#if HAVE_SYS_TIME_H
#include <sys/time.h>
#else
#include <time.h>
#endif
#endif

#include <string>

namespace OpenBabel
{

// class introduction in obutil.cpp
class OBAPI OBStopwatch
{
#if HAVE_CLOCK_T
    clock_t start, stop;
#else

    timeval start;
    timeval stop;
#endif

public:
#if HAVE_CLOCK_T

    void  Start()
    {
        start= clock();
    }
    double Lap()
    {
        stop= clock();
        return((double)(stop - start) / CLOCKS_PER_SEC);
    }
#else
    void Start()
    {
        gettimeofday(&start,(struct timezone *)NULL);
    }
    double Lap()
    {
        gettimeofday(&stop,(struct timezone *)NULL);
        return((stop.tv_sec - start.tv_sec)
               + (double)(stop.tv_usec - start.tv_usec)/1000000.0);
    }
#endif
    double Elapsed()
    {
        return(Lap());
    }
};


//! sqrt lookup table - given a distance squared returns distance
class OBAPI OBSqrtTbl
{
    double _max,_incr,*_tbl;
public:
    OBSqrtTbl()
    {
        _tbl=NULL;
        _max = _incr = 0.0;
    }
    OBSqrtTbl(double max,double incr)
    {
        Init(max,incr);
    }
    ~OBSqrtTbl()
    {
        if (_tbl)
        {
            delete [] _tbl;
            _tbl = NULL;
        }
    }
    double Sqrt(double d2) const
    {
        if (_tbl)
            return((d2 < _max) ? _tbl[(int)(d2*_incr)]:sqrt(d2));
        else
            return 0.0;
    }
    void Init(double max,double incr)
    {
        int i;
        double r;
        _max = max*max;
        _incr = incr;
        //array size needs to be large enough to account for fp error
        _tbl = new double [(unsigned int)((_max/_incr)+10)];
        for (r = (_incr/2.0),i=0;r <= _max;r += _incr,i++)
            _tbl[i] = sqrt(r);

        _incr = 1/_incr;
    }
};


//******************************************
//*** Stuff for random number generation ***
//******************************************

//! Used for internal random number generation OBRandom (unless the system random generaor is used)
typedef struct
{
    unsigned int hi;
    unsigned int lo;
}
DoubleType;

OBAPI void DoubleMultiply( unsigned int,unsigned int,DoubleType*);
OBAPI void DoubleAdd( DoubleType*,unsigned int);
OBAPI unsigned int DoubleModulus( DoubleType*,unsigned int);

//! Random number generator
class OBAPI OBRandom
{
    DoubleType d;
    unsigned int m,a,c;
    unsigned int p;
    unsigned int i;
    unsigned int x;
    bool OBRandomUseSysRand;

public:
    OBRandom(bool useSys= false);
    void Seed(int seed)
    {
        x = seed;
    }
    void TimeSeed();
    int NextInt();
    double NextFloat();
};

//***RMS helper methods***/
OBAPI void  rotate_coords(double*,double m[3][3],int);
OBAPI double calc_rms(double*,double*,unsigned int);

//! \name  String conversion utilities
//@{
// Documentation in obutil.cpp
OBAPI void ToUpper(std::string&);
OBAPI void ToUpper(char*);
OBAPI void ToLower(std::string&);
OBAPI void ToLower(char *);
//! "Clean" the supplied atom type
OBAPI void CleanAtomType(char*);
//@}

//! Comparison -- returns true if first parameter less than second
OBAPI bool OBCompareInt(const int &,const int &);
//! Comparison -- returns true if first parameter less than second
OBAPI bool OBCompareUnsigned(const unsigned int &,const unsigned int &);
//! Safe comparison for floats/doubles: true if a and b are closer than epsilon
OBAPI bool IsNear(const double &, const double &, const double epsilon=2e-6);
//! Safe comparison for floats/doubles: true if a is less than epsilon
OBAPI bool IsNearZero(const double &, const double epsilon=2e-6);

//******************triple template*************************
//! \brief A 3-element templated, based on the design of the STL pair<>
template <class T1, class T2, class T3>
struct triple
{
    //type names for the values
    typedef T1 first_type;
    typedef T2 second_type;
    typedef T3 third_type;

    //member
    T1 first;
    T2 second;
    T3 third;
  
  /** Default constructor
   *    T1() and T2() and T3() force initialization for built in types
   **/
  triple():
    first(T1()),second(T2()),third(T3())
  {}

  //! Constructor for 3 values
  triple(const T1 &a, const T2 &b, const T3 &c):
    first(a), second(b), third(c)
  {}

  //! Copy constructor with implicit conversions
  template<class U, class V, class W>
    triple(const triple<U,V,W> &t):
      first(t.first), second(t.second), third(t.third)
  {}

};

//**************quad template********************
//! \brief A 4-element templated, based on the design of the STL pair<>
template <class T1, class T2, class T3, class T4>
struct quad
{
    //type names for the values
    typedef T1 first_type;
    typedef T2 second_type;
    typedef T3 third_type;
    typedef T4 fourth_type;

    //member
    T1 first;
    T2 second;
    T3 third;
    T4 fourth;

    /*! default constructor
    *   T1() and T2() and T3() force initialization for built in types
    */
  quad():
    first(T1()),second(T2()),third(T3()),fourth(T4())
  {}

  //! constructor for 3 values
  quad(const T1 &a, const T2 &b, const T3 &c, const T4 &d):
    first(a), second(b), third(c), fourth(d)
  {}

  //! copy constructor with implicit conversions
  template<class U, class V, class W, class X>
    quad(const quad<U,V,W,X> &q):
      first(q.first), second(q.second), third(q.third), fourth(q.fourth)
  {}

};

} // end namespace OpenBabel

#endif // OBUTIL_H

//! \file obutil.h
//! \brief Various utility methods.
Revision:	2450
Committed:	Thu Nov 17 20:38:45 2005 UTC (18 years, 9 months ago) by gezelter
File size:	6491 byte(s)
Log Message:	Unifying config.h stuff and making sure the OpenBabel codes can find our default (and environment variable) Force Field directories.
#	User	Rev	Content
1	tim	2440	/**********************************************************************
2			obutil.h - Various utility methods.
3
4			Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
5			Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
6
7			This file is part of the Open Babel project.
8			For more information, see <http://openbabel.sourceforge.net/>
9
10			This program is free software; you can redistribute it and/or modify
11			it under the terms of the GNU General Public License as published by
12			the Free Software Foundation version 2 of the License.
13
14			This program is distributed in the hope that it will be useful,
15			but WITHOUT ANY WARRANTY; without even the implied warranty of
16			MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17			GNU General Public License for more details.
18			***********************************************************************/
19
20			#ifndef OB_UTIL_H
21			#define OB_UTIL_H
22
23	gezelter	2450	#include "config.h"
24	tim	2440
25			#if HAVE_IOSTREAM
26			#include <iostream>
27			#elif HAVE_IOSTREAM_H
28			#include <iostream.h>
29			#endif
30
31			#if TIME_WITH_SYS_TIME
32			#include <sys/time.h>
33			#include <time.h>
34			#else
35			#if HAVE_SYS_TIME_H
36			#include <sys/time.h>
37			#else
38			#include <time.h>
39			#endif
40			#endif
41
42			#include <string>
43
44			namespace OpenBabel
45			{
46
47			// class introduction in obutil.cpp
48			class OBAPI OBStopwatch
49			{
50			#if HAVE_CLOCK_T
51			clock_t start, stop;
52			#else
53
54			timeval start;
55			timeval stop;
56			#endif
57
58			public:
59			#if HAVE_CLOCK_T
60
61			void Start()
62			{
63			start= clock();
64			}
65			double Lap()
66			{
67			stop= clock();
68			return((double)(stop - start) / CLOCKS_PER_SEC);
69			}
70			#else
71			void Start()
72			{
73			gettimeofday(&start,(struct timezone *)NULL);
74			}
75			double Lap()
76			{
77			gettimeofday(&stop,(struct timezone *)NULL);
78			return((stop.tv_sec - start.tv_sec)
79			+ (double)(stop.tv_usec - start.tv_usec)/1000000.0);
80			}
81			#endif
82			double Elapsed()
83			{
84			return(Lap());
85			}
86			};
87
88
89			//! sqrt lookup table - given a distance squared returns distance
90			class OBAPI OBSqrtTbl
91			{
92			double _max,_incr,*_tbl;
93			public:
94			OBSqrtTbl()
95			{
96			_tbl=NULL;
97			_max = _incr = 0.0;
98			}
99			OBSqrtTbl(double max,double incr)
100			{
101			Init(max,incr);
102			}
103			~OBSqrtTbl()
104			{
105			if (_tbl)
106			{
107			delete [] _tbl;
108			_tbl = NULL;
109			}
110			}
111			double Sqrt(double d2) const
112			{
113			if (_tbl)
114			return((d2 < _max) ? _tbl[(int)(d2*_incr)]:sqrt(d2));
115			else
116			return 0.0;
117			}
118			void Init(double max,double incr)
119			{
120			int i;
121			double r;
122			_max = max*max;
123			_incr = incr;
124			//array size needs to be large enough to account for fp error
125			_tbl = new double [(unsigned int)((_max/_incr)+10)];
126			for (r = (_incr/2.0),i=0;r <= _max;r += _incr,i++)
127			_tbl[i] = sqrt(r);
128
129			_incr = 1/_incr;
130			}
131			};
132
133
134
135			//******************************************
136			//* Stuff for random number generation *
137			//******************************************
138
139			//! Used for internal random number generation OBRandom (unless the system random generaor is used)
140			typedef struct
141			{
142			unsigned int hi;
143			unsigned int lo;
144			}
145			DoubleType;
146
147			OBAPI void DoubleMultiply( unsigned int,unsigned int,DoubleType*);
148			OBAPI void DoubleAdd( DoubleType*,unsigned int);
149			OBAPI unsigned int DoubleModulus( DoubleType*,unsigned int);
150
151			//! Random number generator
152			class OBAPI OBRandom
153			{
154			DoubleType d;
155			unsigned int m,a,c;
156			unsigned int p;
157			unsigned int i;
158			unsigned int x;
159			bool OBRandomUseSysRand;
160
161			public:
162			OBRandom(bool useSys= false);
163			void Seed(int seed)
164			{
165			x = seed;
166			}
167			void TimeSeed();
168			int NextInt();
169			double NextFloat();
170			};
171
172			//*RMS helper methods*/
173			OBAPI void rotate_coords(double*,double m[3][3],int);
174			OBAPI double calc_rms(double,double,unsigned int);
175
176			//! \name String conversion utilities
177			//@{
178			// Documentation in obutil.cpp
179			OBAPI void ToUpper(std::string&);
180			OBAPI void ToUpper(char*);
181			OBAPI void ToLower(std::string&);
182			OBAPI void ToLower(char *);
183			//! "Clean" the supplied atom type
184			OBAPI void CleanAtomType(char*);
185			//@}
186
187			//! Comparison -- returns true if first parameter less than second
188			OBAPI bool OBCompareInt(const int &,const int &);
189			//! Comparison -- returns true if first parameter less than second
190			OBAPI bool OBCompareUnsigned(const unsigned int &,const unsigned int &);
191			//! Safe comparison for floats/doubles: true if a and b are closer than epsilon
192			OBAPI bool IsNear(const double &, const double &, const double epsilon=2e-6);
193			//! Safe comparison for floats/doubles: true if a is less than epsilon
194			OBAPI bool IsNearZero(const double &, const double epsilon=2e-6);
195
196			//****************triple template***********************
197			//! \brief A 3-element templated, based on the design of the STL pair<>
198			template <class T1, class T2, class T3>
199			struct triple
200			{
201			//type names for the values
202			typedef T1 first_type;
203			typedef T2 second_type;
204			typedef T3 third_type;
205
206			//member
207			T1 first;
208			T2 second;
209			T3 third;
210
211			/** Default constructor
212			* T1() and T2() and T3() force initialization for built in types
213			**/
214			triple():
215			first(T1()),second(T2()),third(T3())
216			{}
217
218			//! Constructor for 3 values
219			triple(const T1 &a, const T2 &b, const T3 &c):
220			first(a), second(b), third(c)
221			{}
222
223			//! Copy constructor with implicit conversions
224			template<class U, class V, class W>
225			triple(const triple<U,V,W> &t):
226			first(t.first), second(t.second), third(t.third)
227			{}
228
229			};
230
231			//************quad template******************
232			//! \brief A 4-element templated, based on the design of the STL pair<>
233			template <class T1, class T2, class T3, class T4>
234			struct quad
235			{
236			//type names for the values
237			typedef T1 first_type;
238			typedef T2 second_type;
239			typedef T3 third_type;
240			typedef T4 fourth_type;
241
242			//member
243			T1 first;
244			T2 second;
245			T3 third;
246			T4 fourth;
247
248			/*! default constructor
249			* T1() and T2() and T3() force initialization for built in types
250			*/
251			quad():
252			first(T1()),second(T2()),third(T3()),fourth(T4())
253			{}
254
255			//! constructor for 3 values
256			quad(const T1 &a, const T2 &b, const T3 &c, const T4 &d):
257			first(a), second(b), third(c), fourth(d)
258			{}
259
260			//! copy constructor with implicit conversions
261			template<class U, class V, class W, class X>
262			quad(const quad<U,V,W,X> &q):
263			first(q.first), second(q.second), third(q.third), fourth(q.fourth)
264			{}
265
266			};
267
268			} // end namespace OpenBabel
269
270			#endif // OBUTIL_H
271
272			//! \file obutil.h
273			//! \brief Various utility methods.