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*/ |
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#include "io/BendTypesSectionParser.hpp" |
27 |
< |
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> |
#include "types/HarmonicBendType.hpp" |
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> |
#include "types/UreyBradleyBendType.hpp" |
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> |
#include "types/CubicBendType.hpp" |
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> |
#include "types/QuarticBendType.hpp" |
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> |
#include "types/PolynomialBendType.hpp" |
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> |
#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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|
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BendTypesSectionParser::BendTypesSectionParser() { |
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setSectionName("BendTypes"); |
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+ |
|
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+ |
stringToEnumMap_["Harmonic"] = btHarmonic; |
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stringToEnumMap_["GhostBend"] = btGhostBend; |
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stringToEnumMap_["UreyBradley"] = btUreyBradley; |
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stringToEnumMap_["Cubic"] = btCubic; |
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stringToEnumMap_["Quartic"] = btQuartic; |
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stringToEnumMap_["Polynomial"] = btPolynomial; |
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} |
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|
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void BendTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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//switch is a maintain nightmare |
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switch(bt) { |
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|
72 |
< |
case "Harmonic" : |
72 |
> |
case btHarmonic : |
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|
74 |
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if (nTokens < 1) { |
75 |
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|
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bendType = new HarmonicBendType(theta0, ktheta); |
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} |
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break; |
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< |
case "GhostBend" : |
82 |
> |
case btGhostBend : |
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if (nTokens < 1) { |
84 |
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|
85 |
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} else { |
88 |
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} |
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break; |
90 |
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|
91 |
< |
case "UreyBradley" : |
91 |
> |
case btUreyBradley : |
92 |
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if (nTokens < 3) { |
93 |
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|
94 |
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} else { |
99 |
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} |
100 |
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break; |
101 |
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|
102 |
< |
case "Cubic" : |
102 |
> |
case btCubic : |
103 |
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if (nTokens < 4) { |
104 |
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|
105 |
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} else { |
113 |
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} |
114 |
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break; |
115 |
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|
116 |
< |
case "Quartic" : |
116 |
> |
case btQuartic : |
117 |
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if (nTokens < 5) { |
118 |
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|
119 |
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} else { |
125 |
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double k1 = tokenizer.nextTokenAsDouble(); |
126 |
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double k0 = tokenizer.nextTokenAsDouble(); |
127 |
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|
128 |
< |
bendType = new QuadraticBendType(theta0, k4, k3, k2, k1, k0); |
128 |
> |
bendType = new QuarticBendType(theta0, k4, k3, k2, k1, k0); |
129 |
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} |
130 |
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break; |
131 |
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|
132 |
< |
case "Polynomial" : |
132 |
> |
case btPolynomial : |
133 |
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if (nTokens < 2 || nTokens % 2 != 0) { |
134 |
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|
135 |
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} else { |
156 |
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} |
157 |
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} |
158 |
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|
159 |
+ |
BendTypeEnum BendTypesSectionParser::getTorsionTypeEnum(const std::string& str) { |
160 |
+ |
std::map<std::string, BondTypeEnum>::iterator i; |
161 |
+ |
i = stringToEnumMap_.find(str); |
162 |
+ |
|
163 |
+ |
return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second; |
164 |
+ |
} |
165 |
+ |
|
166 |
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} //end namespace oopse |
167 |
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168 |
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