7 |
|
#include "utils/simError.h" |
8 |
|
#define __C |
9 |
|
#include "UseTheForce/DarkSide/atype_interface.h" |
10 |
< |
|
10 |
> |
#include "UseTheForce/DarkSide/lj_interface.h" |
11 |
> |
#include "UseTheForce/DarkSide/eam_interface.h" |
12 |
> |
#include "UseTheForce/DarkSide/charge_interface.h" |
13 |
|
namespace oopse { |
14 |
|
AtomType::AtomType(){ |
15 |
|
|
16 |
|
// initialize to an error: |
17 |
|
atp.ident = -1; |
18 |
|
|
19 |
< |
// and massless: |
20 |
< |
mass = 0.0; |
19 |
> |
// and mass_less: |
20 |
> |
mass_ = 0.0; |
21 |
|
|
22 |
|
// atom type is a Tabula Rasa: |
23 |
|
atp.is_Directional = 0; |
24 |
|
atp.is_LennardJones = 0; |
23 |
– |
atp.is_Electrostatic = 0; |
25 |
|
atp.is_Charge = 0; |
26 |
|
atp.is_Dipole = 0; |
27 |
+ |
atp.is_Quadrupole = 0; |
28 |
|
atp.is_Sticky = 0; |
29 |
|
atp.is_GayBerne = 0; |
30 |
|
atp.is_EAM = 0; |
32 |
|
atp.is_FLARB = 0; |
33 |
|
} |
34 |
|
|
35 |
< |
void AtomType::complete() { |
35 |
> |
void AtomType::makeFortranAtomType() { |
36 |
|
|
37 |
|
int status; |
38 |
|
|
39 |
< |
if (name.empty()) { |
39 |
> |
if (name_.empty()) { |
40 |
|
sprintf( painCave.errMsg, |
41 |
|
"Attempting to complete an AtomType without giving " |
42 |
< |
"it a name!\n"); |
42 |
> |
"it a name_!\n"); |
43 |
|
painCave.severity = OOPSE_ERROR; |
44 |
|
painCave.isFatal = 1; |
45 |
|
simError(); |
48 |
|
if (atp.ident == -1) { |
49 |
|
sprintf( painCave.errMsg, |
50 |
|
"Attempting to complete AtomType %s without setting the" |
51 |
< |
" ident!/n", name.c_str()); |
51 |
> |
" ident!/n", name_.c_str()); |
52 |
|
painCave.severity = OOPSE_ERROR; |
53 |
|
painCave.isFatal = 1; |
54 |
|
simError(); |
60 |
|
|
61 |
|
if (status != 0) { |
62 |
|
sprintf( painCave.errMsg, |
63 |
< |
"Fortran rejected AtomType %s!\n", name.c_str()); |
63 |
> |
"Fortran rejected AtomType %s!\n", name_.c_str()); |
64 |
|
painCave.severity = OOPSE_ERROR; |
65 |
|
painCave.isFatal = 1; |
66 |
|
simError(); |
67 |
|
} |
68 |
|
} |
69 |
+ |
|
70 |
+ |
|
71 |
+ |
void AtomType::complete() { |
72 |
+ |
int isError; |
73 |
+ |
GenericData* data; |
74 |
+ |
|
75 |
+ |
//notify a new LJtype atom type is created |
76 |
+ |
if (isLennardJones()) { |
77 |
+ |
data = getPropertyByName("LennardJones"); |
78 |
+ |
if (data != NULL) { |
79 |
+ |
LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
80 |
+ |
|
81 |
+ |
if (ljData != NULL) { |
82 |
+ |
LJParam ljParam = ljData->getData(); |
83 |
+ |
|
84 |
+ |
newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &isError); |
85 |
+ |
|
86 |
+ |
if (isError != 0) { |
87 |
+ |
sprintf( painCave.errMsg, |
88 |
+ |
"Fortran rejected newLJtype\n"); |
89 |
+ |
painCave.severity = OOPSE_ERROR; |
90 |
+ |
painCave.isFatal = 1; |
91 |
+ |
simError(); |
92 |
+ |
} |
93 |
+ |
|
94 |
+ |
} else { |
95 |
+ |
sprintf( painCave.errMsg, |
96 |
+ |
"Can not cast GenericData to LJParam\n"); |
97 |
+ |
painCave.severity = OOPSE_ERROR; |
98 |
+ |
painCave.isFatal = 1; |
99 |
+ |
simError(); |
100 |
+ |
} |
101 |
+ |
} else { |
102 |
+ |
sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n"); |
103 |
+ |
painCave.severity = OOPSE_ERROR; |
104 |
+ |
painCave.isFatal = 1; |
105 |
+ |
simError(); |
106 |
+ |
} |
107 |
+ |
} |
108 |
+ |
|
109 |
+ |
if (isCharge()) { |
110 |
+ |
data = getPropertyByName("Charge"); |
111 |
+ |
if (data != NULL) { |
112 |
+ |
DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
113 |
+ |
|
114 |
+ |
if (doubleData != NULL) { |
115 |
+ |
double charge = doubleData->getData(); |
116 |
+ |
newChargeType(&atp.ident, &charge, &isError); |
117 |
+ |
|
118 |
+ |
if (isError != 0) { |
119 |
+ |
sprintf( painCave.errMsg, |
120 |
+ |
"Fortran rejected newChargeType\n"); |
121 |
+ |
painCave.severity = OOPSE_ERROR; |
122 |
+ |
painCave.isFatal = 1; |
123 |
+ |
simError(); |
124 |
+ |
} |
125 |
+ |
} else { |
126 |
+ |
sprintf( painCave.errMsg, |
127 |
+ |
"Can not cast GenericData to DoubleGenericData\n"); |
128 |
+ |
painCave.severity = OOPSE_ERROR; |
129 |
+ |
painCave.isFatal = 1; |
130 |
+ |
simError(); |
131 |
+ |
} |
132 |
+ |
} else { |
133 |
+ |
sprintf( painCave.errMsg, "Can not find Charge Parameters\n"); |
134 |
+ |
painCave.severity = OOPSE_ERROR; |
135 |
+ |
painCave.isFatal = 1; |
136 |
+ |
simError(); |
137 |
+ |
} |
138 |
+ |
} |
139 |
+ |
|
140 |
+ |
if (isEAM()) { |
141 |
+ |
data = getPropertyByName("EAM"); |
142 |
+ |
if (data != NULL) { |
143 |
+ |
EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data); |
144 |
+ |
|
145 |
+ |
if (eamData != NULL) { |
146 |
+ |
|
147 |
+ |
EAMParam eamParam = eamData->getData(); |
148 |
+ |
|
149 |
+ |
|
150 |
+ |
newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho, &eamParam.nr, &eamParam.dr, &eamParam.rcut, |
151 |
+ |
&eamParam.rvals[0], &eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident, &isError ); |
152 |
+ |
|
153 |
+ |
if (isError != 0) { |
154 |
+ |
sprintf( painCave.errMsg, |
155 |
+ |
"Fortran rejected newEAMtype\n"); |
156 |
+ |
painCave.severity = OOPSE_ERROR; |
157 |
+ |
painCave.isFatal = 1; |
158 |
+ |
simError(); |
159 |
+ |
} |
160 |
+ |
} else { |
161 |
+ |
sprintf( painCave.errMsg, |
162 |
+ |
"Can not cast GenericData to EAMParam\n"); |
163 |
+ |
painCave.severity = OOPSE_ERROR; |
164 |
+ |
painCave.isFatal = 1; |
165 |
+ |
simError(); |
166 |
+ |
} |
167 |
+ |
} else { |
168 |
+ |
sprintf( painCave.errMsg, "Can not find EAM Parameters\n"); |
169 |
+ |
painCave.severity = OOPSE_ERROR; |
170 |
+ |
painCave.isFatal = 1; |
171 |
+ |
simError(); |
172 |
+ |
} |
173 |
+ |
} |
174 |
+ |
|
175 |
+ |
|
176 |
|
} |
177 |
+ |
|
178 |
+ |
void AtomType::addProperty(GenericData* genData) { |
179 |
+ |
properties_.addProperty(genData); |
180 |
+ |
} |
181 |
+ |
|
182 |
+ |
void AtomType::removeProperty(const std::string& propName) { |
183 |
+ |
properties_.removeProperty(propName); |
184 |
+ |
} |
185 |
+ |
|
186 |
+ |
void AtomType::clearProperties() { |
187 |
+ |
properties_.clearProperties(); |
188 |
+ |
} |
189 |
+ |
|
190 |
+ |
std::vector<std::string> AtomType::getPropertyNames() { |
191 |
+ |
return properties_.getPropertyNames(); |
192 |
+ |
} |
193 |
+ |
|
194 |
+ |
std::vector<GenericData*> AtomType::getProperties() { |
195 |
+ |
return properties_.getProperties(); |
196 |
+ |
} |
197 |
+ |
|
198 |
+ |
GenericData* AtomType::getPropertyByName(const std::string& propName) { |
199 |
+ |
return properties_.getPropertyByName(propName); |
200 |
+ |
} |
201 |
+ |
} |