| 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 |
|
#ifndef SELECTION_TOKEN_HPP |
| 122 |
|
const static int embeddedExpression= (1 << 15); // embedded expression |
| 123 |
|
const static int index = (1 << 16) | expression; |
| 124 |
|
// rasmol commands |
| 125 |
< |
const static int define = command | expressionCommand |1; |
| 126 |
< |
const static int select = command |expressionCommand |2 ; |
| 125 |
> |
const static int define = command | expressionCommand | 1; |
| 126 |
> |
const static int select = command | expressionCommand | 2 ; |
| 127 |
|
|
| 128 |
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//predefine |
| 129 |
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//const static int selected = predefinedset |0; |
| 131 |
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// atom expression operators |
| 132 |
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const static int leftparen = expression | 0; |
| 133 |
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const static int rightparen = expression | 1; |
| 134 |
< |
const static int to = expression | 2; |
| 134 |
> |
const static int to = expression | 2; |
| 135 |
|
const static int opAnd = expression | 3; |
| 136 |
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const static int opOr = expression | 4; |
| 137 |
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const static int opNot = expression | 5; |
| 141 |
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const static int all = expression | 9 ; |
| 142 |
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const static int none = expression | 10; |
| 143 |
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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 |
| 151 |
|
const static int expressionEnd = expression | 101; |
| 152 |
|
|
| 153 |
|
const static int mass = atomproperty | 0; |
| 154 |
< |
const static int charge = atomproperty | 1; |
| 154 |
> |
const static int charge = atomproperty | dynamic | 1; |
| 155 |
|
const static int x = atomproperty | dynamic | 2; |
| 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 | 0; |
| 164 |
< |
const static int opGE = comparator | 1; |
| 165 |
< |
const static int opLE = comparator | 2; |
| 166 |
< |
const static int opLT = comparator | 3; |
| 167 |
< |
const static int opEQ = comparator | 4; |
| 168 |
< |
const static int opNE = comparator | 5; |
| 163 |
> |
const static int opGT = comparator | dynamic | 0; |
| 164 |
> |
const static int opGE = comparator | dynamic | 1; |
| 165 |
> |
const static int opLE = comparator | dynamic | 2; |
| 166 |
> |
const static int opLT = comparator | dynamic | 3; |
| 167 |
> |
const static int opEQ = comparator | dynamic | 4; |
| 168 |
> |
const static int opNE = comparator | dynamic | 5; |
| 169 |
|
|
| 170 |
|
static Token tokenExpressionBegin; |
| 171 |
|
static Token tokenExpressionEnd; |
