| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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| 43 |
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#ifndef SELECTION_TOKEN_HPP |
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const static int endofline = 9; |
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const static int endofstatement = 10; |
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|
| 106 |
< |
const static int command = (1 << 8); |
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< |
const static int expressionCommand = (1 << 9); // expression command |
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< |
const static int expression = (1 << 10); /// expression term |
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> |
const static int command = (1 << 11); |
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> |
const static int expressionCommand = (1 << 12); // expression command |
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> |
const static int expression = (1 << 13); /// expression term |
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|
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// generally, the minus sign is used to denote atom ranges |
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// this property is used for the few commands which allow negative integers |
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< |
const static int negnums = (1 << 11); |
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> |
const static int negnums = (1 << 14); |
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|
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//expression involves coordinates which will change every frame, such as withins |
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< |
const static int dynamic = (1 << 12); |
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> |
const static int dynamic = (1 << 15); |
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|
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// every property is also valid in an expression context |
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< |
const static int atomproperty = (1 << 12) | expression | negnums; |
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> |
const static int atomproperty = (1 << 16) | expression | negnums; |
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// every predefined is also valid in an expression context |
| 120 |
< |
const static int comparator = (1 << 13) | expression; |
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< |
const static int predefinedset = (1 << 14) | expression; |
| 122 |
< |
const static int embeddedExpression= (1 << 15); // embedded expression |
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< |
const static int index = (1 << 16) | expression; |
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> |
const static int comparator = (1 << 17) | expression; |
| 121 |
> |
const static int predefinedset = (1 << 18) | expression; |
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> |
const static int embeddedExpression= (1 << 19); // embedded expression |
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> |
const static int index = (1 << 20) | expression; |
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// rasmol commands |
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const static int define = command | expressionCommand |1; |
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const static int select = command |expressionCommand |2 ; |
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// atom expression operators |
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const static int leftparen = expression | 0; |
| 133 |
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const static int rightparen = expression | 1; |
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< |
const static int to = expression | 2; |
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> |
const static int to = expression | 2; |
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const static int opAnd = expression | 3; |
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const static int opOr = expression | 4; |
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const static int opNot = expression | 5; |
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const static int all = expression | 9 ; |
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const static int none = expression | 10; |
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const static int name = expression | 11; |
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+ |
const static int hull = expression | dynamic | 12; |
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+ |
|
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// miguel 2005 01 01 |
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// these are used to demark the beginning and end of expressions |
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// they do not exist in the source code, but are emitted by the |
| 155 |
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const static int x = atomproperty | dynamic | 2; |
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const static int y = atomproperty | dynamic | 3; |
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const static int z = atomproperty | dynamic | 4; |
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+ |
const static int r = atomproperty | dynamic | 5; |
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|
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< |
const static int opGT = comparator | 0; |
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< |
const static int opGE = comparator | 1; |
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< |
const static int opLE = comparator | 2; |
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< |
const static int opLT = comparator | 3; |
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< |
const static int opEQ = comparator | 4; |
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< |
const static int opNE = comparator | 5; |
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> |
const static int opGT = comparator | dynamic | 0; |
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> |
const static int opGE = comparator | dynamic | 1; |
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> |
const static int opLE = comparator | dynamic | 2; |
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> |
const static int opLT = comparator | dynamic | 3; |
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> |
const static int opEQ = comparator | dynamic | 4; |
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> |
const static int opNE = comparator | dynamic | 5; |
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|
| 167 |
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static Token tokenExpressionBegin; |
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static Token tokenExpressionEnd; |
