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). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
142 |
|
const static int none = expression | 10; |
143 |
|
const static int name = expression | 11; |
144 |
|
const static int hull = expression | dynamic | 12; |
145 |
+ |
|
146 |
|
// miguel 2005 01 01 |
147 |
|
// these are used to demark the beginning and end of expressions |
148 |
|
// they do not exist in the source code, but are emitted by the |
156 |
|
const static int y = atomproperty | dynamic | 3; |
157 |
|
const static int z = atomproperty | dynamic | 4; |
158 |
|
const static int r = atomproperty | dynamic | 5; |
159 |
+ |
const static int wrappedX = atomproperty | dynamic | 6; |
160 |
+ |
const static int wrappedY = atomproperty | dynamic | 7; |
161 |
+ |
const static int wrappedZ = atomproperty | dynamic | 8; |
162 |
|
|
163 |
|
const static int opGT = comparator | dynamic | 0; |
164 |
|
const static int opGE = comparator | dynamic | 1; |