44 |
|
|
45 |
|
void BondTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
46 |
|
StringTokenizer tokenizer(line); |
47 |
– |
std::string at1; |
48 |
– |
std::string at2; |
49 |
– |
std::string bt; |
47 |
|
BondType* bondType = NULL; |
51 |
– |
double b0; |
52 |
– |
|
48 |
|
int nTokens = tokenizer.countTokens(); |
49 |
|
|
50 |
|
if (nTokens < 4) { |
52 |
|
return; |
53 |
|
} |
54 |
|
|
55 |
< |
at1 = tokenizer.nextToken(); |
56 |
< |
at2 = tokenizer.nextToken(); |
57 |
< |
BondTypeEnum bt = getTorsionTypeEnum(tokenizer.nextToken()); |
58 |
< |
b0 = tokenizer.nextTokenAsDouble(); |
55 |
> |
std::string at1 = tokenizer.nextToken(); |
56 |
> |
std::string at2 = tokenizer.nextToken(); |
57 |
> |
BondTypeEnum bt = getBondTypeEnum(tokenizer.nextToken()); |
58 |
> |
double b0 = tokenizer.nextTokenAsDouble(); |
59 |
|
nTokens -= 4; |
60 |
|
|
61 |
|
//switch is a maintain nightmare |
62 |
|
switch(bt) { |
63 |
|
case btFixed : |
64 |
< |
bondType = new FixedBondType(); |
64 |
> |
bondType = new FixedBondType(b0); |
65 |
|
break; |
66 |
|
|
67 |
|
case btHarmonic : |
112 |
|
int nPairs = nTokens / 2; |
113 |
|
int power; |
114 |
|
double coefficient; |
115 |
< |
PolynomialBondType pbt = new PolynomialBondType(); |
115 |
> |
PolynomialBondType* pbt = new PolynomialBondType(b0); |
116 |
|
|
117 |
|
for (int i = 0; i < nPairs; ++i) { |
118 |
|
power = tokenizer.nextTokenAsInt(); |
123 |
|
|
124 |
|
break; |
125 |
|
|
126 |
+ |
case btUnknown : |
127 |
|
default: |
128 |
+ |
break; |
129 |
|
|
130 |
|
} |
131 |
|
|
135 |
|
|
136 |
|
} |
137 |
|
|
138 |
< |
BondTypeEnum BondTypesSectionParser::getTorsionTypeEnum(const std::string& str) { |
138 |
> |
BondTypesSectionParser::BondTypeEnum BondTypesSectionParser::getBondTypeEnum(const std::string& str) { |
139 |
|
std::map<std::string, BondTypeEnum>::iterator i; |
140 |
|
i = stringToEnumMap_.find(str); |
141 |
|
|
142 |
< |
return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second; |
142 |
> |
return i == stringToEnumMap_.end() ? btUnknown : i->second; |
143 |
|
} |
144 |
|
|
145 |
|
} //end namespace oopse |