80 |
|
|
81 |
|
} |
82 |
|
|
83 |
< |
void ForceField::addAtomType(const std::string &at, AtomType* atomType) { |
83 |
> |
BondType* getExactBondType(const std::string &at1, const std::string &at2){ |
84 |
|
std::vector<std::string> keys; |
85 |
+ |
keys.push_back(at1); |
86 |
+ |
keys.push_back(at2); |
87 |
+ |
return bondTypeCont_.find(keys); |
88 |
+ |
} |
89 |
+ |
|
90 |
+ |
BendType* getExactBendType(const std::string &at1, const std::string &at2, |
91 |
+ |
const std::string &at3){ |
92 |
+ |
std::vector<std::string> keys; |
93 |
+ |
keys.push_back(at1); |
94 |
+ |
keys.push_back(at2); |
95 |
+ |
keys.push_back(at3); |
96 |
+ |
return bendTypeCont_.find(keys); |
97 |
+ |
} |
98 |
+ |
|
99 |
+ |
TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2, |
100 |
+ |
const std::string &at3, const std::string &at4){ |
101 |
+ |
std::vector<std::string> keys; |
102 |
+ |
keys.push_back(at1); |
103 |
+ |
keys.push_back(at2); |
104 |
+ |
keys.push_back(at3); |
105 |
+ |
keys.push_back(at4); |
106 |
+ |
return torsionTypeCont_.find(keys); |
107 |
+ |
} |
108 |
+ |
bool ForceField::addAtomType(const std::string &at, AtomType* atomType) { |
109 |
+ |
std::vector<std::string> keys; |
110 |
|
keys.push_back(at); |
111 |
|
return atomTypeCont_.add(keys); |
112 |
|
} |
113 |
|
|
114 |
< |
void ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) { |
114 |
> |
bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) { |
115 |
|
std::vector<std::string> keys; |
116 |
|
keys.push_back(at1); |
117 |
|
keys.push_back(at2); |
119 |
|
|
120 |
|
} |
121 |
|
|
122 |
< |
void ForceField::addBendType(const std::string &at1, const std::string &at2, |
122 |
> |
bool ForceField::addBendType(const std::string &at1, const std::string &at2, |
123 |
|
const std::string &at3, BendType* bendType) { |
124 |
|
std::vector<std::string> keys; |
125 |
|
keys.push_back(at1); |
128 |
|
return bendTypeCont_.add(keys); |
129 |
|
} |
130 |
|
|
131 |
< |
void ForceField::addTorsionType(const std::string &at1, const std::string &at2, |
131 |
> |
bool ForceField::addTorsionType(const std::string &at1, const std::string &at2, |
132 |
|
const std::string &at3, const std::string &at4, TorsionType* torsionType) { |
133 |
|
std::vector<std::string> keys; |
134 |
|
keys.push_back(at1); |