68 |
|
atp.is_SplitDipole = 0; |
69 |
|
atp.is_Quadrupole = 0; |
70 |
|
atp.is_Sticky = 0; |
71 |
+ |
atp.is_StickyPower = 0; |
72 |
|
atp.is_GayBerne = 0; |
73 |
|
atp.is_EAM = 0; |
74 |
|
atp.is_Shape = 0; |
75 |
|
atp.is_FLARB = 0; |
76 |
+ |
atp.is_SuttonChen = 0; |
77 |
+ |
atp.is_MEAM = 0; |
78 |
|
} |
79 |
|
|
80 |
|
void AtomType::makeFortranAtomType() { |
100 |
|
} |
101 |
|
|
102 |
|
status = 0; |
103 |
< |
|
103 |
> |
|
104 |
|
makeAtype(&atp, &status); |
105 |
|
|
106 |
|
if (status != 0) { |
113 |
|
} |
114 |
|
|
115 |
|
|
116 |
< |
void AtomType::complete() { |
116 |
> |
void AtomType::complete() { |
117 |
|
int isError; |
118 |
|
GenericData* data; |
119 |
|
|
120 |
|
//notify a new LJtype atom type is created |
121 |
|
if (isLennardJones()) { |
122 |
< |
data = getPropertyByName("LennardJones"); |
123 |
< |
if (data != NULL) { |
124 |
< |
LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
122 |
> |
data = getPropertyByName("LennardJones"); |
123 |
> |
if (data != NULL) { |
124 |
> |
LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
125 |
|
|
126 |
< |
if (ljData != NULL) { |
127 |
< |
LJParam ljParam = ljData->getData(); |
126 |
> |
if (ljData != NULL) { |
127 |
> |
LJParam ljParam = ljData->getData(); |
128 |
|
|
129 |
< |
newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot, &isError); |
129 |
> |
newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot, |
130 |
> |
&isError); |
131 |
|
|
132 |
< |
if (isError != 0) { |
133 |
< |
sprintf( painCave.errMsg, |
134 |
< |
"Fortran rejected newLJtype\n"); |
135 |
< |
painCave.severity = OOPSE_ERROR; |
136 |
< |
painCave.isFatal = 1; |
137 |
< |
simError(); |
138 |
< |
} |
132 |
> |
if (isError != 0) { |
133 |
> |
sprintf( painCave.errMsg, |
134 |
> |
"Fortran rejected newLJtype\n"); |
135 |
> |
painCave.severity = OOPSE_ERROR; |
136 |
> |
painCave.isFatal = 1; |
137 |
> |
simError(); |
138 |
> |
} |
139 |
|
|
140 |
< |
} else { |
141 |
< |
sprintf( painCave.errMsg, |
142 |
< |
"Can not cast GenericData to LJParam\n"); |
143 |
< |
painCave.severity = OOPSE_ERROR; |
144 |
< |
painCave.isFatal = 1; |
145 |
< |
simError(); |
146 |
< |
} |
147 |
< |
} else { |
148 |
< |
sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n"); |
149 |
< |
painCave.severity = OOPSE_ERROR; |
150 |
< |
painCave.isFatal = 1; |
151 |
< |
simError(); |
152 |
< |
} |
140 |
> |
} else { |
141 |
> |
sprintf( painCave.errMsg, |
142 |
> |
"Can not cast GenericData to LJParam\n"); |
143 |
> |
painCave.severity = OOPSE_ERROR; |
144 |
> |
painCave.isFatal = 1; |
145 |
> |
simError(); |
146 |
> |
} |
147 |
> |
} else { |
148 |
> |
sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n"); |
149 |
> |
painCave.severity = OOPSE_ERROR; |
150 |
> |
painCave.isFatal = 1; |
151 |
> |
simError(); |
152 |
> |
} |
153 |
|
} |
154 |
|
|
155 |
|
if (isElectrostatic()) { |
164 |
|
} |
165 |
|
|
166 |
|
if (isCharge()) { |
167 |
< |
data = getPropertyByName("Charge"); |
168 |
< |
if (data != NULL) { |
169 |
< |
DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
167 |
> |
data = getPropertyByName("Charge"); |
168 |
> |
if (data != NULL) { |
169 |
> |
DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
170 |
|
|
171 |
< |
if (doubleData != NULL) { |
172 |
< |
double charge = doubleData->getData(); |
173 |
< |
setCharge(&atp.ident, &charge, &isError); |
171 |
> |
if (doubleData != NULL) { |
172 |
> |
double charge = doubleData->getData(); |
173 |
> |
setCharge(&atp.ident, &charge, &isError); |
174 |
|
|
175 |
< |
if (isError != 0) { |
176 |
< |
sprintf( painCave.errMsg, |
177 |
< |
"Fortran rejected setCharge\n"); |
178 |
< |
painCave.severity = OOPSE_ERROR; |
179 |
< |
painCave.isFatal = 1; |
180 |
< |
simError(); |
181 |
< |
} |
182 |
< |
} else { |
183 |
< |
sprintf( painCave.errMsg, |
184 |
< |
"Can not cast GenericData to DoubleGenericData\n"); |
185 |
< |
painCave.severity = OOPSE_ERROR; |
186 |
< |
painCave.isFatal = 1; |
187 |
< |
simError(); |
188 |
< |
} |
189 |
< |
} else { |
190 |
< |
sprintf( painCave.errMsg, "Can not find Charge Parameters\n"); |
191 |
< |
painCave.severity = OOPSE_ERROR; |
192 |
< |
painCave.isFatal = 1; |
193 |
< |
simError(); |
194 |
< |
} |
195 |
< |
} |
192 |
< |
|
193 |
< |
if (isEAM()) { |
194 |
< |
data = getPropertyByName("EAM"); |
195 |
< |
if (data != NULL) { |
196 |
< |
EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
197 |
< |
|
198 |
< |
if (eamData != NULL) { |
175 |
> |
if (isError != 0) { |
176 |
> |
sprintf( painCave.errMsg, |
177 |
> |
"Fortran rejected setCharge\n"); |
178 |
> |
painCave.severity = OOPSE_ERROR; |
179 |
> |
painCave.isFatal = 1; |
180 |
> |
simError(); |
181 |
> |
} |
182 |
> |
} else { |
183 |
> |
sprintf( painCave.errMsg, |
184 |
> |
"Can not cast GenericData to DoubleGenericData\n"); |
185 |
> |
painCave.severity = OOPSE_ERROR; |
186 |
> |
painCave.isFatal = 1; |
187 |
> |
simError(); |
188 |
> |
} |
189 |
> |
} else { |
190 |
> |
sprintf( painCave.errMsg, "Can not find Charge Parameters\n"); |
191 |
> |
painCave.severity = OOPSE_ERROR; |
192 |
> |
painCave.isFatal = 1; |
193 |
> |
simError(); |
194 |
> |
} |
195 |
> |
} |
196 |
|
|
197 |
< |
EAMParam eamParam = eamData->getData(); |
197 |
> |
if (isEAM()) { |
198 |
> |
data = getPropertyByName("EAM"); |
199 |
> |
if (data != NULL) { |
200 |
> |
EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
201 |
> |
|
202 |
> |
if (eamData != NULL) { |
203 |
> |
|
204 |
> |
EAMParam eamParam = eamData->getData(); |
205 |
|
|
206 |
|
|
207 |
< |
newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho, &eamParam.nr, &eamParam.dr, &eamParam.rcut, |
208 |
< |
&eamParam.rvals[0], &eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident, &isError ); |
207 |
> |
newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho, |
208 |
> |
&eamParam.nr, &eamParam.dr, &eamParam.rcut, &eamParam.rvals[0], |
209 |
> |
&eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident, |
210 |
> |
&isError ); |
211 |
|
|
212 |
< |
if (isError != 0) { |
213 |
< |
sprintf( painCave.errMsg, |
214 |
< |
"Fortran rejected newEAMtype\n"); |
215 |
< |
painCave.severity = OOPSE_ERROR; |
216 |
< |
painCave.isFatal = 1; |
217 |
< |
simError(); |
218 |
< |
} |
219 |
< |
} else { |
220 |
< |
sprintf( painCave.errMsg, |
221 |
< |
"Can not cast GenericData to EAMParam\n"); |
222 |
< |
painCave.severity = OOPSE_ERROR; |
223 |
< |
painCave.isFatal = 1; |
224 |
< |
simError(); |
225 |
< |
} |
226 |
< |
} else { |
227 |
< |
sprintf( painCave.errMsg, "Can not find EAM Parameters\n"); |
228 |
< |
painCave.severity = OOPSE_ERROR; |
229 |
< |
painCave.isFatal = 1; |
230 |
< |
simError(); |
231 |
< |
} |
212 |
> |
if (isError != 0) { |
213 |
> |
sprintf( painCave.errMsg, |
214 |
> |
"Fortran rejected newEAMtype\n"); |
215 |
> |
painCave.severity = OOPSE_ERROR; |
216 |
> |
painCave.isFatal = 1; |
217 |
> |
simError(); |
218 |
> |
} |
219 |
> |
} else { |
220 |
> |
sprintf( painCave.errMsg, |
221 |
> |
"Can not cast GenericData to EAMParam\n"); |
222 |
> |
painCave.severity = OOPSE_ERROR; |
223 |
> |
painCave.isFatal = 1; |
224 |
> |
simError(); |
225 |
> |
} |
226 |
> |
} else { |
227 |
> |
sprintf( painCave.errMsg, "Can not find EAM Parameters\n"); |
228 |
> |
painCave.severity = OOPSE_ERROR; |
229 |
> |
painCave.isFatal = 1; |
230 |
> |
simError(); |
231 |
> |
} |
232 |
|
} |
233 |
|
|
234 |
|
|
235 |
< |
} |
235 |
> |
} |
236 |
|
|
237 |
< |
void AtomType::addProperty(GenericData* genData) { |
237 |
> |
void AtomType::addProperty(GenericData* genData) { |
238 |
|
properties_.addProperty(genData); |
239 |
< |
} |
239 |
> |
} |
240 |
|
|
241 |
< |
void AtomType::removeProperty(const std::string& propName) { |
241 |
> |
void AtomType::removeProperty(const std::string& propName) { |
242 |
|
properties_.removeProperty(propName); |
243 |
< |
} |
243 |
> |
} |
244 |
|
|
245 |
< |
void AtomType::clearProperties() { |
245 |
> |
void AtomType::clearProperties() { |
246 |
|
properties_.clearProperties(); |
247 |
< |
} |
247 |
> |
} |
248 |
|
|
249 |
< |
std::vector<std::string> AtomType::getPropertyNames() { |
249 |
> |
std::vector<std::string> AtomType::getPropertyNames() { |
250 |
|
return properties_.getPropertyNames(); |
251 |
< |
} |
251 |
> |
} |
252 |
|
|
253 |
< |
std::vector<GenericData*> AtomType::getProperties() { |
253 |
> |
std::vector<GenericData*> AtomType::getProperties() { |
254 |
|
return properties_.getProperties(); |
255 |
< |
} |
255 |
> |
} |
256 |
|
|
257 |
< |
GenericData* AtomType::getPropertyByName(const std::string& propName) { |
257 |
> |
GenericData* AtomType::getPropertyByName(const std::string& propName) { |
258 |
|
return properties_.getPropertyByName(propName); |
259 |
< |
} |
259 |
> |
} |
260 |
|
} |