| 22 |
|
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
| 23 |
|
* |
| 24 |
|
*/ |
| 25 |
< |
|
| 25 |
> |
|
| 26 |
|
#include "io/TorsionTypesSectionParser.hpp" |
| 27 |
|
#include "types/TorsionType.hpp" |
| 28 |
|
#include "types/CubicTorsionType.hpp" |
| 29 |
|
#include "types/QuarticTorsionType.hpp" |
| 30 |
+ |
#include "types/PolynomialTorsionType.hpp" |
| 31 |
|
#include "types/CharmmTorsionType.hpp" |
| 32 |
|
#include "UseTheForce/ForceField.hpp" |
| 33 |
|
|
| 35 |
|
|
| 36 |
|
TorsionTypesSectionParser::TorsionTypesSectionParser() { |
| 37 |
|
setSectionName("TorsionTypes"); |
| 38 |
+ |
|
| 39 |
+ |
|
| 40 |
+ |
stringToEnumMap_["Cubic"] = ttCubic; |
| 41 |
+ |
stringToEnumMap_["Quartic"] = ttQuartic; |
| 42 |
+ |
stringToEnumMap_["Polynomial"] = ttPolynomial; |
| 43 |
+ |
stringToEnumMap_["Charmm"] = ttCharmm; |
| 44 |
+ |
|
| 45 |
|
} |
| 46 |
|
|
| 47 |
|
void TorsionTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
| 48 |
|
StringTokenizer tokenizer(line); |
| 41 |
– |
std::string at1; |
| 42 |
– |
std::string at2; |
| 43 |
– |
std::string at3; |
| 44 |
– |
std::string at4; |
| 45 |
– |
std::string tt; |
| 49 |
|
TorsionType* torsionType = NULL; |
| 50 |
|
|
| 51 |
|
int nTokens = tokenizer.countTokens(); |
| 55 |
|
return; |
| 56 |
|
} |
| 57 |
|
|
| 58 |
< |
at1 = tokenizer.nextToken(); |
| 59 |
< |
at2 = tokenizer.nextToken(); |
| 60 |
< |
at3 = tokenizer.nextToken(); |
| 61 |
< |
at4 = tokenizer.nextToken(); |
| 62 |
< |
tt = tokenizer.nextToken(); |
| 58 |
> |
std::string at1 = tokenizer.nextToken(); |
| 59 |
> |
std::string at2 = tokenizer.nextToken(); |
| 60 |
> |
std::string at3 = tokenizer.nextToken(); |
| 61 |
> |
std::string at4 = tokenizer.nextToken(); |
| 62 |
> |
TorsionTypeEnum tt = getTorsionTypeEnum(tokenizer.nextToken()); |
| 63 |
|
|
| 64 |
|
nTokens -= 5; |
| 65 |
|
|
| 66 |
|
switch(tt) { |
| 67 |
|
|
| 68 |
< |
case "Cubic" : |
| 68 |
> |
case TorsionTypesSectionParser::ttCubic : |
| 69 |
|
if (nTokens < 4) { |
| 70 |
|
|
| 71 |
|
} else { |
| 79 |
|
} |
| 80 |
|
break; |
| 81 |
|
|
| 82 |
< |
case "Quartic" : |
| 82 |
> |
case TorsionTypesSectionParser::ttQuartic: |
| 83 |
|
if (nTokens < 5) { |
| 84 |
|
|
| 85 |
|
} else { |
| 90 |
|
double k1 = tokenizer.nextTokenAsDouble(); |
| 91 |
|
double k0 = tokenizer.nextTokenAsDouble(); |
| 92 |
|
|
| 93 |
< |
torsionType = new QuadraticTorsionType( k4, k3, k2, k1, k0); |
| 93 |
> |
torsionType = new QuarticTorsionType( k4, k3, k2, k1, k0); |
| 94 |
|
} |
| 95 |
|
break; |
| 96 |
|
|
| 97 |
< |
case "Polynomial" : |
| 97 |
> |
/* |
| 98 |
> |
case TorsionTypesSectionParser::ttPolynomial: |
| 99 |
|
if (nTokens < 2 || nTokens % 2 != 0) { |
| 100 |
|
|
| 101 |
|
} else { |
| 112 |
|
} |
| 113 |
|
|
| 114 |
|
break; |
| 115 |
< |
case "Charmm" : |
| 115 |
> |
*/ |
| 116 |
> |
case TorsionTypesSectionParser::ttCharmm: |
| 117 |
|
|
| 118 |
|
if (nTokens < 3 || nTokens % 3 != 0) { |
| 119 |
|
|
| 130 |
|
ctt->setCharmmTorsionParameter(kchi, n, delta); |
| 131 |
|
} |
| 132 |
|
} |
| 133 |
+ |
|
| 134 |
+ |
break; |
| 135 |
+ |
|
| 136 |
+ |
case TorsionTypesSectionParser::ttUnknown : |
| 137 |
|
default: |
| 138 |
+ |
|
| 139 |
+ |
break; |
| 140 |
|
|
| 141 |
|
} |
| 142 |
|
|
| 146 |
|
|
| 147 |
|
} |
| 148 |
|
|
| 149 |
+ |
TorsionTypesSectionParser::TorsionTypeEnum TorsionTypesSectionParser::getTorsionTypeEnum(const std::string& str) { |
| 150 |
+ |
std::map<std::string, TorsionTypeEnum>::iterator i; |
| 151 |
+ |
i = stringToEnumMap_.find(str); |
| 152 |
+ |
|
| 153 |
+ |
return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second; |
| 154 |
+ |
} |
| 155 |
+ |
|
| 156 |
|
} //end namespace oopse |
| 157 |
|
|
| 158 |
|
|
