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*/ |
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#include "io/BondTypesSectionParser.hpp" |
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#include "types/FixedBondType.hpp" |
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#include "types/HarmonicBondType.hpp" |
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> |
#include "types/CubicBondType.hpp" |
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#include "types/QuarticBondType.hpp" |
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#include "types/PolynomialBondType.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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|
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BondTypesSectionParser::BondTypesSectionParser() { |
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setSectionName("BondTypes"); |
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|
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stringToEnumMap_["Fixed"] = btFixed; |
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stringToEnumMap_["Harmonic"] = btHarmonic; |
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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 BondTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
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StringTokenizer tokenizer(line); |
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std::string at1; |
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std::string at2; |
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std::string bt; |
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BondType* bondType = NULL; |
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double b0; |
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|
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int nTokens = tokenizer.countTokens(); |
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|
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if (nTokens < 4) { |
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return; |
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} |
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|
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at1 = tokenizer.nextToken(); |
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at2 = tokenizer.nextToken(); |
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bt = tokenizer.nextToken(); |
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b0 = tokenizer.nextTokenAsDouble(); |
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> |
std::string at1 = tokenizer.nextToken(); |
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> |
std::string at2 = tokenizer.nextToken(); |
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> |
BondTypeEnum bt = getBondTypeEnum(tokenizer.nextToken()); |
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double b0 = tokenizer.nextTokenAsDouble(); |
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nTokens -= 4; |
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|
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//switch is a maintain nightmare |
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switch(bt) { |
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case "Fixed" : |
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< |
bondType = new FixedBondType(); |
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> |
case btFixed : |
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> |
bondType = new FixedBondType(b0); |
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break; |
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|
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< |
case "Harmonic" : |
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> |
case btHarmonic : |
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if (nTokens < 1) { |
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|
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} else { |
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|
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break; |
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|
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< |
case "Cubic" : |
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> |
case btCubic : |
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if (nTokens < 4) { |
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|
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} else { |
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} |
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break; |
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|
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< |
case "Quartic" : |
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> |
case btQuartic : |
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if (nTokens < 5) { |
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|
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} else { |
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double k1 = tokenizer.nextTokenAsDouble(); |
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double k0 = tokenizer.nextTokenAsDouble(); |
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|
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bondType = new QuadraticBondType(b0, k4, k3, k2, k1, k0); |
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> |
bondType = new QuarticBondType(b0, k4, k3, k2, k1, k0); |
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} |
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break; |
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|
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< |
case "Polynomial" : |
108 |
> |
case btPolynomial : |
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if (nTokens < 2 || nTokens % 2 != 0) { |
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|
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} else { |
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int nPairs = nTokens / 2; |
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int power; |
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double coefficient; |
115 |
< |
PolynomialBondType pbt = new PolynomialBondType(); |
115 |
> |
PolynomialBondType* pbt = new PolynomialBondType(b0); |
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|
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for (int i = 0; i < nPairs; ++i) { |
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power = tokenizer.nextTokenAsInt(); |
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|
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break; |
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|
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+ |
case btUnknown : |
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default: |
128 |
+ |
break; |
129 |
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|
130 |
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} |
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|
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|
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} |
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|
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+ |
BondTypesSectionParser::BondTypeEnum BondTypesSectionParser::getBondTypeEnum(const std::string& str) { |
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+ |
std::map<std::string, BondTypeEnum>::iterator i; |
140 |
+ |
i = stringToEnumMap_.find(str); |
141 |
+ |
|
142 |
+ |
return i == stringToEnumMap_.end() ? btUnknown : i->second; |
143 |
+ |
} |
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+ |
|
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} //end namespace oopse |
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