| 35 |
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* |
| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
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* [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 |
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*/ |
| 42 |
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|
| 43 |
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#ifndef SELECTION_TOKEN_HPP |
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const static int endofline = 9; |
| 104 |
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const static int endofstatement = 10; |
| 105 |
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|
| 106 |
< |
const static int command = (1 << 11); |
| 107 |
< |
const static int expressionCommand = (1 << 12); // expression command |
| 108 |
< |
const static int expression = (1 << 13); /// expression term |
| 106 |
> |
const static int command = (1 << 8); |
| 107 |
> |
const static int expressionCommand = (1 << 9); // expression command |
| 108 |
> |
const static int expression = (1 << 10); /// expression term |
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|
| 110 |
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// generally, the minus sign is used to denote atom ranges |
| 111 |
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// this property is used for the few commands which allow negative integers |
| 112 |
< |
const static int negnums = (1 << 14); |
| 112 |
> |
const static int negnums = (1 << 11); |
| 113 |
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|
| 114 |
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//expression involves coordinates which will change every frame, such as withins |
| 115 |
< |
const static int dynamic = (1 << 15); |
| 115 |
> |
const static int dynamic = (1 << 12); |
| 116 |
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|
| 117 |
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// every property is also valid in an expression context |
| 118 |
< |
const static int atomproperty = (1 << 16) | expression | negnums; |
| 118 |
> |
const static int atomproperty = (1 << 12) | expression | negnums; |
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// every predefined is also valid in an expression context |
| 120 |
< |
const static int comparator = (1 << 17) | expression; |
| 121 |
< |
const static int predefinedset = (1 << 18) | expression; |
| 122 |
< |
const static int embeddedExpression= (1 << 19); // embedded expression |
| 123 |
< |
const static int index = (1 << 20) | expression; |
| 120 |
> |
const static int comparator = (1 << 13) | expression; |
| 121 |
> |
const static int predefinedset = (1 << 14) | expression; |
| 122 |
> |
const static int embeddedExpression= (1 << 15); // embedded expression |
| 123 |
> |
const static int index = (1 << 16) | expression; |
| 124 |
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// 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 |
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|
| 128 |
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//predefine |
| 129 |
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//const static int selected = predefinedset |0; |
| 142 |
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const static int none = expression | 10; |
| 143 |
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const static int name = expression | 11; |
| 144 |
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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 |
| 151 |
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const static int expressionEnd = expression | 101; |
| 152 |
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|
| 153 |
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const static int mass = atomproperty | 0; |
| 154 |
< |
const static int charge = atomproperty | 1; |
| 154 |
> |
const static int charge = atomproperty | dynamic | 1; |
| 155 |
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const static int x = atomproperty | dynamic | 2; |
| 156 |
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const static int y = atomproperty | dynamic | 3; |
| 157 |
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const static int z = atomproperty | dynamic | 4; |
| 158 |
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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 |
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|
| 163 |
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const static int opGT = comparator | dynamic | 0; |
| 164 |
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const static int opGE = comparator | dynamic | 1; |
