27 |
|
#include "types/FixedBondType.hpp" |
28 |
|
#include "types/HarmonicBondType.hpp" |
29 |
|
#include "types/CubicBondType.hpp" |
30 |
< |
#include "types/QuadraticBondType.hpp" |
30 |
> |
#include "types/QuarticBondType.hpp" |
31 |
|
#include "types/PolynomialBondType.hpp" |
32 |
< |
|
32 |
> |
#include "UseTheForce/ForceField.hpp" |
33 |
|
namespace oopse { |
34 |
|
|
35 |
|
BondTypesSectionParser::BondTypesSectionParser() { |
36 |
|
setSectionName("BondTypes"); |
37 |
+ |
|
38 |
+ |
stringToEnumMap_["Fixed"] = btFixed; |
39 |
+ |
stringToEnumMap_["Harmonic"] = btHarmonic; |
40 |
+ |
stringToEnumMap_["Cubic"] = btCubic; |
41 |
+ |
stringToEnumMap_["Quartic"] = btQuartic; |
42 |
+ |
stringToEnumMap_["Polynomial"] = btPolynomial; |
43 |
|
} |
44 |
|
|
45 |
|
void BondTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
59 |
|
|
60 |
|
at1 = tokenizer.nextToken(); |
61 |
|
at2 = tokenizer.nextToken(); |
62 |
< |
bt = tokenizer.nextToken(); |
62 |
> |
BondTypeEnum bt = getTorsionTypeEnum(tokenizer.nextToken()); |
63 |
|
b0 = tokenizer.nextTokenAsDouble(); |
64 |
|
nTokens -= 4; |
65 |
|
|
66 |
|
//switch is a maintain nightmare |
67 |
|
switch(bt) { |
68 |
< |
case "Fixed" : |
68 |
> |
case btFixed : |
69 |
|
bondType = new FixedBondType(); |
70 |
|
break; |
71 |
|
|
72 |
< |
case "Harmonic" : |
72 |
> |
case btHarmonic : |
73 |
|
if (nTokens < 1) { |
74 |
|
|
75 |
|
} else { |
80 |
|
|
81 |
|
break; |
82 |
|
|
83 |
< |
case "Cubic" : |
83 |
> |
case btCubic : |
84 |
|
if (nTokens < 4) { |
85 |
|
|
86 |
|
} else { |
94 |
|
} |
95 |
|
break; |
96 |
|
|
97 |
< |
case "Quartic" : |
97 |
> |
case btQuartic : |
98 |
|
if (nTokens < 5) { |
99 |
|
|
100 |
|
} else { |
110 |
|
} |
111 |
|
break; |
112 |
|
|
113 |
< |
case "Polynomial" : |
113 |
> |
case btPolynomial : |
114 |
|
if (nTokens < 2 || nTokens % 2 != 0) { |
115 |
|
|
116 |
|
} else { |
138 |
|
|
139 |
|
} |
140 |
|
|
141 |
+ |
BondTypeEnum BondTypesSectionParser::getTorsionTypeEnum(const std::string& str) { |
142 |
+ |
std::map<std::string, BondTypeEnum>::iterator i; |
143 |
+ |
i = stringToEnumMap_.find(str); |
144 |
+ |
|
145 |
+ |
return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second; |
146 |
+ |
} |
147 |
+ |
|
148 |
|
} //end namespace oopse |
149 |
|
|