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root/OpenMD/trunk/src/applications/staticProps/P2OrderParameter.cpp
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Comparing trunk/src/applications/staticProps/P2OrderParameter.cpp (file contents):
Revision 1819 by gezelter, Thu Dec 13 16:57:39 2012 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 35 | Line 35
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).          
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   */
# Line 52 | Line 52 | namespace OpenMD {
52    P2OrderParameter::P2OrderParameter(SimInfo* info, const string& filename,
53                                       const string& sele1)
54    : StaticAnalyser(info, filename), doVect_(true), doOffset_(false),
55 <    selectionScript1_(sele1), evaluator1_(info),
56 <    evaluator2_(info), seleMan1_(info), seleMan2_(info) {
55 >    selectionScript1_(sele1), seleMan1_(info), seleMan2_(info),
56 >    evaluator1_(info), evaluator2_(info) {
57      
58      setOutputName(getPrefix(filename) + ".p2");
59      
# Line 63 | Line 63 | namespace OpenMD {
63    P2OrderParameter::P2OrderParameter(SimInfo* info, const string& filename,
64                                       const string& sele1, const string& sele2)
65    : StaticAnalyser(info, filename), doVect_(false), doOffset_(false),
66 <    selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info),
67 <    evaluator2_(info), seleMan1_(info), seleMan2_(info) {
66 >    selectionScript1_(sele1), selectionScript2_(sele2), seleMan1_(info),
67 >    seleMan2_(info), evaluator1_(info), evaluator2_(info) {
68      
69      setOutputName(getPrefix(filename) + ".p2");
70      
# Line 75 | Line 75 | namespace OpenMD {
75    P2OrderParameter::P2OrderParameter(SimInfo* info, const string& filename,
76                                       const string& sele1, int seleOffset)
77    : StaticAnalyser(info, filename), doVect_(false), doOffset_(true),
78 <    seleOffset_(seleOffset), selectionScript1_(sele1), evaluator1_(info),
79 <    evaluator2_(info), seleMan1_(info), seleMan2_(info) {
78 >    selectionScript1_(sele1), seleMan1_(info), seleMan2_(info),
79 >    evaluator1_(info), evaluator2_(info), seleOffset_(seleOffset) {
80      
81      setOutputName(getPrefix(filename) + ".p2");
82      
# Line 205 | Line 205 | namespace OpenMD {
205  
206        Mat3x3d::diagonalize(orderTensor, eigenvalues, eigenvectors);
207        
208 <      int which;
208 >      int which(-1);
209        RealType maxEval = 0.0;
210        for(int k = 0; k< 3; k++){
211          if(fabs(eigenvalues[k]) > maxEval){

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