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() { |
101 |
|
|
102 |
|
status = 0; |
103 |
|
|
101 |
– |
|
102 |
– |
std::cout << "Calling makeAtype with atp.ident = " << atp.ident << "\n"; |
103 |
– |
|
104 |
|
makeAtype(&atp, &status); |
105 |
|
|
106 |
|
if (status != 0) { |
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, |
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, |