57 |
|
|
58 |
|
// initialize to an error: |
59 |
|
atp.ident = -1; |
60 |
< |
|
60 |
> |
|
61 |
|
// and mass_less: |
62 |
|
mass_ = 0.0; |
63 |
|
|
75 |
|
atp.is_Shape = 0; |
76 |
|
atp.is_FLARB = 0; |
77 |
|
atp.is_SC = 0; |
78 |
– |
atp.is_MEAM = 0; |
78 |
|
} |
79 |
< |
|
79 |
> |
|
80 |
|
void AtomType::makeFortranAtomType() { |
81 |
|
|
82 |
|
int status; |
83 |
< |
|
83 |
> |
|
84 |
|
if (name_.empty()) { |
85 |
|
sprintf( painCave.errMsg, |
86 |
|
"Attempting to complete an AtomType without giving " |
98 |
|
painCave.isFatal = 1; |
99 |
|
simError(); |
100 |
|
} |
101 |
< |
|
101 |
> |
|
102 |
|
status = 0; |
103 |
|
|
104 |
|
makeAtype(&atp, &status); |
111 |
|
simError(); |
112 |
|
} |
113 |
|
} |
114 |
< |
|
115 |
< |
|
114 |
> |
|
115 |
> |
|
116 |
|
void AtomType::complete() { |
117 |
|
int isError; |
118 |
|
GenericData* data; |
122 |
|
data = getPropertyByName("LennardJones"); |
123 |
|
if (data != NULL) { |
124 |
|
LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
125 |
< |
|
125 |
> |
|
126 |
|
if (ljData != NULL) { |
127 |
|
LJParam ljParam = ljData->getData(); |
128 |
< |
|
129 |
< |
newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot, |
130 |
< |
&isError); |
131 |
< |
|
128 |
> |
|
129 |
> |
newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, |
130 |
> |
&ljParam.soft_pot, &isError); |
131 |
> |
|
132 |
|
if (isError != 0) { |
133 |
|
sprintf( painCave.errMsg, |
134 |
|
"Fortran rejected newLJtype\n"); |
136 |
|
painCave.isFatal = 1; |
137 |
|
simError(); |
138 |
|
} |
139 |
< |
|
139 |
> |
|
140 |
|
} else { |
141 |
|
sprintf( painCave.errMsg, |
142 |
|
"Can not cast GenericData to LJParam\n"); |
151 |
|
simError(); |
152 |
|
} |
153 |
|
} |
154 |
< |
|
154 |
> |
|
155 |
|
if (isElectrostatic()) { |
156 |
|
newElectrostaticType(&atp, &isError); |
157 |
|
if (isError != 0) { |
162 |
|
simError(); |
163 |
|
} |
164 |
|
} |
165 |
< |
|
165 |
> |
|
166 |
|
if (isCharge()) { |
167 |
|
data = getPropertyByName("Charge"); |
168 |
|
if (data != NULL) { |
169 |
|
DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
170 |
< |
|
170 |
> |
|
171 |
|
if (doubleData != NULL) { |
172 |
< |
double charge = doubleData->getData(); |
172 |
> |
RealType charge = doubleData->getData(); |
173 |
|
setCharge(&atp.ident, &charge, &isError); |
174 |
< |
|
174 |
> |
|
175 |
|
if (isError != 0) { |
176 |
|
sprintf( painCave.errMsg, |
177 |
|
"Fortran rejected setCharge\n"); |
193 |
|
simError(); |
194 |
|
} |
195 |
|
} |
196 |
< |
|
196 |
> |
|
197 |
|
if (isEAM()) { |
198 |
|
data = getPropertyByName("EAM"); |
199 |
|
if (data != NULL) { |
200 |
|
EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
201 |
< |
|
201 |
> |
|
202 |
|
if (eamData != NULL) { |
203 |
< |
|
203 |
> |
|
204 |
|
EAMParam eamParam = eamData->getData(); |
205 |
< |
|
206 |
< |
|
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 |
< |
|
205 |
> |
|
206 |
> |
|
207 |
> |
newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, |
208 |
> |
&eamParam.drho, &eamParam.nr, &eamParam.dr, |
209 |
> |
&eamParam.rcut, &eamParam.rvals[0], &eamParam.rhovals[0], |
210 |
> |
&eamParam.Frhovals[0], &atp.ident, &isError ); |
211 |
> |
|
212 |
|
if (isError != 0) { |
213 |
|
sprintf( painCave.errMsg, |
214 |
|
"Fortran rejected newEAMtype\n"); |
230 |
|
simError(); |
231 |
|
} |
232 |
|
} |
234 |
– |
|
233 |
|
|
234 |
+ |
|
235 |
|
if (isSC()) { |
236 |
|
data = getPropertyByName("SC"); |
237 |
|
if (data != NULL) { |
240 |
|
if (SCData != NULL) { |
241 |
|
|
242 |
|
SCParam scParam = SCData->getData(); |
243 |
< |
|
245 |
< |
|
243 |
> |
|
244 |
|
newSCtype(&atp.ident, &scParam.c, &scParam.m, |
245 |
< |
&scParam.n, &scParam.alpha, &scParam.epsilon, |
246 |
< |
&isError ); |
245 |
> |
&scParam.n, &scParam.alpha, &scParam.epsilon, |
246 |
> |
&isError ); |
247 |
|
|
248 |
|
if (isError != 0) { |
249 |
|
sprintf( painCave.errMsg, |
266 |
|
simError(); |
267 |
|
} |
268 |
|
} |
271 |
– |
|
272 |
– |
|
273 |
– |
|
269 |
|
} |
270 |
|
|
271 |
|
void AtomType::addProperty(GenericData* genData) { |
272 |
|
properties_.addProperty(genData); |
273 |
|
} |
274 |
< |
|
274 |
> |
|
275 |
|
void AtomType::removeProperty(const std::string& propName) { |
276 |
|
properties_.removeProperty(propName); |
277 |
|
} |
278 |
< |
|
278 |
> |
|
279 |
|
void AtomType::clearProperties() { |
280 |
|
properties_.clearProperties(); |
281 |
|
} |
282 |
< |
|
282 |
> |
|
283 |
|
std::vector<std::string> AtomType::getPropertyNames() { |
284 |
|
return properties_.getPropertyNames(); |
285 |
|
} |
286 |
< |
|
286 |
> |
|
287 |
|
std::vector<GenericData*> AtomType::getProperties() { |
288 |
|
return properties_.getProperties(); |
289 |
|
} |
290 |
< |
|
290 |
> |
|
291 |
|
GenericData* AtomType::getPropertyByName(const std::string& propName) { |
292 |
|
return properties_.getPropertyByName(propName); |
293 |
|
} |