--- trunk/src/selection/SelectionToken.hpp 2009/11/25 20:02:06 1390 +++ trunk/src/selection/SelectionToken.hpp 2013/08/19 19:20:32 1931 @@ -35,8 +35,9 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #ifndef SELECTION_TOKEN_HPP @@ -102,27 +103,27 @@ namespace OpenMD { const static int endofline = 9; const static int endofstatement = 10; - const static int command = (1 << 8); - const static int expressionCommand = (1 << 9); // expression command - const static int expression = (1 << 10); /// expression term + const static int command = (1 << 11); + const static int expressionCommand = (1 << 12); // expression command + const static int expression = (1 << 13); /// expression term // generally, the minus sign is used to denote atom ranges // this property is used for the few commands which allow negative integers - const static int negnums = (1 << 11); + const static int negnums = (1 << 14); //expression involves coordinates which will change every frame, such as withins - const static int dynamic = (1 << 12); + const static int dynamic = (1 << 15); // every property is also valid in an expression context - const static int atomproperty = (1 << 12) | expression | negnums; + const static int atomproperty = (1 << 16) | expression | negnums; // every predefined is also valid in an expression context - const static int comparator = (1 << 13) | expression; - const static int predefinedset = (1 << 14) | expression; - const static int embeddedExpression= (1 << 15); // embedded expression - const static int index = (1 << 16) | expression; + const static int comparator = (1 << 17) | expression; + const static int predefinedset = (1 << 18) | expression; + const static int embeddedExpression= (1 << 19); // embedded expression + const static int index = (1 << 20) | expression; // rasmol commands - const static int define = command | expressionCommand |1; - const static int select = command |expressionCommand |2 ; + const static int define = command | expressionCommand | 1; + const static int select = command | expressionCommand | 2 ; //predefine //const static int selected = predefinedset |0; @@ -130,7 +131,7 @@ namespace OpenMD { // atom expression operators const static int leftparen = expression | 0; const static int rightparen = expression | 1; - const static int to = expression | 2; + const static int to = expression | 2; const static int opAnd = expression | 3; const static int opOr = expression | 4; const static int opNot = expression | 5; @@ -140,6 +141,8 @@ namespace OpenMD { const static int all = expression | 9 ; const static int none = expression | 10; const static int name = expression | 11; + const static int hull = expression | dynamic | 12; + // miguel 2005 01 01 // these are used to demark the beginning and end of expressions // they do not exist in the source code, but are emitted by the @@ -148,17 +151,21 @@ namespace OpenMD { const static int expressionEnd = expression | 101; const static int mass = atomproperty | 0; - const static int charge = atomproperty | 1; + const static int charge = atomproperty | dynamic | 1; const static int x = atomproperty | dynamic | 2; const static int y = atomproperty | dynamic | 3; const static int z = atomproperty | dynamic | 4; + const static int r = atomproperty | dynamic | 5; + const static int wrappedX = atomproperty | dynamic | 6; + const static int wrappedY = atomproperty | dynamic | 7; + const static int wrappedZ = atomproperty | dynamic | 8; - const static int opGT = comparator | 0; - const static int opGE = comparator | 1; - const static int opLE = comparator | 2; - const static int opLT = comparator | 3; - const static int opEQ = comparator | 4; - const static int opNE = comparator | 5; + const static int opGT = comparator | dynamic | 0; + const static int opGE = comparator | dynamic | 1; + const static int opLE = comparator | dynamic | 2; + const static int opLT = comparator | dynamic | 3; + const static int opEQ = comparator | dynamic | 4; + const static int opNE = comparator | dynamic | 5; static Token tokenExpressionBegin; static Token tokenExpressionEnd;