| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <stdio.h> |
| 86 |
|
// add it to the map: |
| 87 |
|
AtomTypeProperties atp = atomType->getATP(); |
| 88 |
|
|
| 89 |
< |
pair<map<int,ShapeAtomType*>::iterator, bool> ret; |
| 90 |
< |
ret = shapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, atomType)); |
| 91 |
< |
if (ret.second == false) { |
| 92 |
< |
sprintf( painCave.errmsg, |
| 93 |
< |
"SHAPES already had a previous entry with ident %d\n", |
| 94 |
< |
atp.ident); |
| 95 |
< |
painCave.severity = OPENMD_INFO; |
| 96 |
< |
painCave.isFatal = 0; |
| 97 |
< |
simError(); |
| 98 |
< |
} |
| 99 |
< |
|
| 100 |
< |
ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, sAtomType) ); |
| 101 |
< |
|
| 102 |
< |
} else if (atomType->isLennardJones()) { |
| 103 |
< |
d1 = getLJSigma(atomType) / sqrt(2.0); |
| 104 |
< |
e1 = getLJEpsilon(atomType); |
| 89 |
> |
if (atomType->isShape() ) { |
| 90 |
> |
pair<map<int,ShapeAtomType*>::iterator, bool> ret; |
| 91 |
> |
ret = ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, atomType)); |
| 92 |
> |
if (ret.second == false) { |
| 93 |
> |
sprintf( painCave.errMsg, |
| 94 |
> |
"SHAPES already had a previous entry with ident %d\n", |
| 95 |
> |
atp.ident); |
| 96 |
> |
painCave.severity = OPENMD_INFO; |
| 97 |
> |
painCave.isFatal = 0; |
| 98 |
> |
simError(); |
| 99 |
> |
} |
| 100 |
> |
|
| 101 |
> |
ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, static_cast<ShapeAtomType*>(atomType)) ); |
| 102 |
> |
|
| 103 |
> |
} else if (atomType->isLennardJones()) { |
| 104 |
> |
RealType d1 = getLJSigma(atomType) / sqrt(2.0); |
| 105 |
> |
RealType e1 = getLJEpsilon(atomType); |
| 106 |
|
} else { |
| 107 |
|
sprintf( painCave.errMsg, |
| 108 |
|
"SHAPES::addType was passed an atomType (%s) that does not\n" |
| 267 |
|
RealType proji = sqrt(r * 1.0e-12); |
| 268 |
|
Vector3d dcpidx(1.0 / proji, |
| 269 |
|
0.0, |
| 270 |
+ |
|
| 271 |
+ |
// pickup the ball here! |
| 272 |
|
|
| 273 |
|
dcpidx = 1.0_dp / proji |
| 274 |
|
dcpidy = 0.0_dp |
