24 |
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#define NPTxyz_ENS 4 |
25 |
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26 |
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27 |
< |
#define FF_DUFF 0 |
28 |
< |
#define FF_LJ 1 |
29 |
< |
#define FF_EAM 2 |
27 |
> |
#define FF_DUFF 0 |
28 |
> |
#define FF_LJ 1 |
29 |
> |
#define FF_EAM 2 |
30 |
> |
#define FF_H2O 3 |
31 |
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32 |
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using namespace std; |
33 |
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|
175 |
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bend_set* theBends; |
176 |
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torsion_set* theTorsions; |
177 |
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|
177 |
– |
|
178 |
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//init the forceField paramters |
179 |
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|
180 |
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the_ff->readParams(); |
182 |
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|
183 |
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// init the atoms |
184 |
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185 |
+ |
double phi, theta, psi; |
186 |
+ |
double sux, suy, suz; |
187 |
+ |
double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz; |
188 |
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double ux, uy, uz, u, uSqr; |
189 |
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|
190 |
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for (k = 0; k < nInfo; k++){ |
221 |
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info[k].n_oriented++; |
222 |
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molInfo.myAtoms[j] = dAtom; |
223 |
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|
224 |
< |
ux = currentAtom->getOrntX(); |
225 |
< |
uy = currentAtom->getOrntY(); |
226 |
< |
uz = currentAtom->getOrntZ(); |
224 |
> |
// Directional Atoms have standard unit vectors which are oriented |
225 |
> |
// in space using the three Euler angles. We assume the standard |
226 |
> |
// unit vector was originally along the z axis below. |
227 |
> |
|
228 |
> |
phi = currentAtom->getEulerPhi() * M_PI / 180.0; |
229 |
> |
theta = currentAtom->getEulerTheta() * M_PI / 180.0; |
230 |
> |
psi = currentAtom->getEulerPsi()* M_PI / 180.0; |
231 |
> |
|
232 |
> |
Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
233 |
> |
Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
234 |
> |
Axz = sin(theta) * sin(psi); |
235 |
> |
|
236 |
> |
Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
237 |
> |
Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
238 |
> |
Ayz = sin(theta) * cos(psi); |
239 |
> |
|
240 |
> |
Azx = sin(phi) * sin(theta); |
241 |
> |
Azy = -cos(phi) * sin(theta); |
242 |
> |
Azz = cos(theta); |
243 |
> |
|
244 |
> |
sux = 0.0; |
245 |
> |
suy = 0.0; |
246 |
> |
suz = 1.0; |
247 |
> |
|
248 |
> |
ux = (Axx * sux) + (Ayx * suy) + (Azx * suz); |
249 |
> |
uy = (Axy * sux) + (Ayy * suy) + (Azy * suz); |
250 |
> |
uz = (Axz * sux) + (Ayz * suy) + (Azz * suz); |
251 |
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|
252 |
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uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
253 |
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|
636 |
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else if (!strcasecmp(force_field, "EAM")){ |
637 |
|
ffCase = FF_EAM; |
638 |
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} |
639 |
+ |
else if (!strcasecmp(force_field, "WATER")){ |
640 |
+ |
ffCase = FF_H2O; |
641 |
+ |
} |
642 |
|
else{ |
643 |
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sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", |
644 |
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force_field); |
843 |
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} |
844 |
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|
845 |
|
#ifdef IS_MPI |
846 |
< |
strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n"); |
846 |
> |
strcpy(checkPointMsg, "Successfully gathered all information from Bass\n"); |
847 |
|
MPIcheckPoint(); |
848 |
|
#endif // is_mpi |
849 |
|
} |
1140 |
|
the_ff = new EAM_FF(); |
1141 |
|
break; |
1142 |
|
|
1143 |
+ |
case FF_H2O: |
1144 |
+ |
the_ff = new WATER(); |
1145 |
+ |
break; |
1146 |
+ |
|
1147 |
|
default: |
1148 |
|
sprintf(painCave.errMsg, |
1149 |
|
"SimSetup Error. Unrecognized force field in case statement.\n"); |