BALL  1.5.0
charmmEEF1.h
Go to the documentation of this file.
1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 // Molecular Mechanics Parameter: class describing parameters needed
6 // for the EEF1 solvation component in the CHARMM force field
7 
8 #ifndef BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
9 #define BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
10 
11 #ifndef BALL_FORMAT_PARAMETERSECTION_H
13 #endif
14 
15 #ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
17 #endif
18 
19 namespace BALL
20 {
29  : public ParameterSection
30  {
31  public:
32 
35  struct Values
36  {
38  float V;
40  float dG_ref;
42  float dG_free;
44  float r_min;
46  float sig_w;
48  float dH_ref;
50  float Cp_ref;
51  };
52 
55  struct Data
56  {
61  };
62 
63 
67 
70  CharmmEEF1() ;
71 
74  CharmmEEF1(const CharmmEEF1& charmm_EEF1) ;
75 
78  virtual ~CharmmEEF1() ;
79 
82  virtual void clear() ;
83 
85 
92  virtual bool extractSection(ForceFieldParameters& parameters,
93  const String& section_name) ;
94 
97  virtual bool extractSection(Parameters& parameters,
98  const String& section_name) ;
99 
102  bool hasParameters(Atom::Type I) const ;
103 
106  CharmmEEF1::Values getParameters(Atom::Type I) const ;
107 
112  bool assignParameters(CharmmEEF1::Values& parameters, Atom::Type I)
113  const ;
114 
118 
121  const CharmmEEF1& operator = (const CharmmEEF1& charmm_EEF1) ;
122 
124 
127 
130  bool operator == (const CharmmEEF1& charmm_EEF1) const ;
131 
133 
134  protected:
135 
136  //_ ?????
138 
139  //_ ?????
140  float* V_;
141 
142  //_ ?????
143  float* dG_ref_;
144 
145  //_ ?????
146  float* dG_free_;
147 
148  //_ ?????
149  float* dH_ref_;
150 
151  //_ ?????
152  float* Cp_ref_;
153 
154  //_ ?????
155  float* sig_w_;
156 
157  //_ ?????
158  float* R_min_;
159 
160  //_ ?????
161  bool* is_defined_;
162  };
163 } // namespace BALL
164 
165 #endif // BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
BALL::CharmmEEF1::Values::dG_ref
float dG_ref
?????
Definition: charmmEEF1.h:40
BALL::Parameters
Definition: parameters.h:24
BALL::CharmmEEF1::Values::r_min
float r_min
?????
Definition: charmmEEF1.h:44
parameterSection.h
BALL::CharmmEEF1::Values::dG_free
float dG_free
?????
Definition: charmmEEF1.h:42
BALL::Atom
Definition: atom.h:87
BALL::CharmmEEF1::R_min_
float * R_min_
Definition: charmmEEF1.h:158
BALL::CharmmEEF1
Definition: charmmEEF1.h:28
BALL::CharmmEEF1::sig_w_
float * sig_w_
Definition: charmmEEF1.h:155
BALL::String
Definition: string.h:56
BALL::CharmmEEF1::dG_free_
float * dG_free_
Definition: charmmEEF1.h:146
BALL::CharmmEEF1::Values::V
float V
?????
Definition: charmmEEF1.h:38
BALL::CharmmEEF1::Values::dH_ref
float dH_ref
?????
Definition: charmmEEF1.h:48
BALL
Definition: constants.h:12
BALL::CharmmEEF1::Cp_ref_
float * Cp_ref_
Definition: charmmEEF1.h:152
BALL::CharmmEEF1::Values::Cp_ref
float Cp_ref
?????
Definition: charmmEEF1.h:50
BALL::CharmmEEF1::Values::sig_w
float sig_w
?????
Definition: charmmEEF1.h:46
BALL_SIZE_TYPE
BALL::CharmmEEF1::Values
Definition: charmmEEF1.h:35
BALL::CharmmEEF1::Data::values
Values values
?????
Definition: charmmEEF1.h:60
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
BALL::ParameterSection
Definition: parameterSection.h:39
BALL::CharmmEEF1::Data::atom
Atom * atom
?????
Definition: charmmEEF1.h:58
BALL::ForceFieldParameters
Definition: forceFieldParameters.h:29
BALL::CharmmEEF1::number_of_atom_types_
Size number_of_atom_types_
Definition: charmmEEF1.h:137
BALL::CharmmEEF1::dH_ref_
float * dH_ref_
Definition: charmmEEF1.h:149
BALL::CharmmEEF1::V_
float * V_
Definition: charmmEEF1.h:140
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::CharmmEEF1::dG_ref_
float * dG_ref_
Definition: charmmEEF1.h:143
BALL::Atom::Type
short Type
Definition: atom.h:103
atomTypes.h
BALL::CharmmEEF1::Data
Definition: charmmEEF1.h:55
BALL::CharmmEEF1::is_defined_
bool * is_defined_
Definition: charmmEEF1.h:161