| 6 |
|
* redistribute this software in source and binary code form, provided |
| 7 |
|
* that the following conditions are met: |
| 8 |
|
* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
| 18 |
< |
* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
| 12 |
< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
|
* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
|
* distribution. |
| 28 |
|
* arising out of the use of or inability to use software, even if the |
| 29 |
|
* University of Notre Dame has been advised of the possibility of |
| 30 |
|
* such damages. |
| 31 |
+ |
* |
| 32 |
+ |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
+ |
* research, please cite the appropriate papers when you publish your |
| 34 |
+ |
* work. Good starting points are: |
| 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, 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 |
| 48 |
|
#include <utility> |
| 49 |
|
#include "utils/any.hpp" |
| 50 |
|
|
| 51 |
< |
namespace oopse { |
| 51 |
> |
namespace OpenMD { |
| 52 |
|
|
| 53 |
|
|
| 54 |
|
/** |
| 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 |
|
//predefine |
| 129 |
|
//const static int selected = predefinedset |0; |
| 131 |
|
// atom expression operators |
| 132 |
|
const static int leftparen = expression | 0; |
| 133 |
|
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 |
|
const static int opOr = expression | 4; |
| 137 |
|
const static int opNot = expression | 5; |
| 141 |
|
const static int all = expression | 9 ; |
| 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 |
| 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; |
