ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/staticProps/StaticProps.cpp
(Generate patch)

Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 1846 by gezelter, Thu Jan 31 15:55:47 2013 UTC vs.
Revision 1937 by gezelter, Tue Oct 29 16:02:58 2013 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 77 | Line 77
77   #include "applications/staticProps/AngleR.hpp"
78   #include "applications/staticProps/TetrahedralityParam.hpp"
79   #include "applications/staticProps/TetrahedralityParamZ.hpp"
80 + #include "applications/staticProps/RNEMDStats.hpp"
81 +
82   using namespace OpenMD;
83  
84   int main(int argc, char* argv[]){
# Line 109 | Line 111 | int main(int argc, char* argv[]){
111    }
112    
113    // check the second selection argument, or set it to the environment
114 <  // variable, or failing that, set it to "select all"
114 >  // variable, or failing that, set it to the first selection
115    
116    if (args_info.sele2_given) {
117      sele2 = args_info.sele2_arg;
118    } else {
119 <    char* sele2Env = getenv("SELECTION1");
119 >    char* sele2Env = getenv("SELECTION2");
120      if (sele2Env) {
121        sele2 = sele2Env;            
122      } else {
# Line 305 | Line 307 | int main(int argc, char* argv[]){
307      analyser = new ObjectCount(info, dumpFileName, sele1 );
308    } else if (args_info.slab_density_given) {
309      analyser = new RhoZ(info, dumpFileName, sele1, args_info.nbins_arg);
310 +  } else if (args_info.rnemdz_given) {
311 +    analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg);
312 +  } else if (args_info.rnemdr_given) {
313 +    analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg);
314    } else if (args_info.p_angle_given) {
315      analyser = new pAngle(info, dumpFileName, sele1, args_info.nbins_arg);
316   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines