--- trunk/src/applications/staticProps/StaticProps.cpp	2014/04/24 17:30:00	1992
+++ trunk/src/applications/staticProps/StaticProps.cpp	2014/10/31 18:40:40	2031
@@ -77,7 +77,11 @@
 #include "applications/staticProps/AngleR.hpp"
 #include "applications/staticProps/TetrahedralityParam.hpp"
 #include "applications/staticProps/TetrahedralityParamZ.hpp"
+#include "applications/staticProps/TetrahedralityParamXYZ.hpp"
 #include "applications/staticProps/RNEMDStats.hpp"
+#include "applications/staticProps/NitrileFrequencyMap.hpp"
+#include "applications/staticProps/MultipoleSum.hpp"
+#include "applications/staticProps/SurfaceDiffusion.hpp"
 
 using namespace OpenMD;
 
@@ -95,6 +99,7 @@ int main(int argc, char* argv[]){
   std::string dumpFileName = args_info.input_arg;
   std::string sele1;
   std::string sele2;
+  std::string sele3;
   
   // check the first selection argument, or set it to the environment
   // variable, or failing that, set it to "select all"
@@ -126,6 +131,11 @@ int main(int argc, char* argv[]){
     }
   }
 
+  // check the third selection argument, which is only set if
+  // requested by the user
+
+  if (args_info.sele3_given) sele3 = args_info.sele3_arg;
+
   bool batchMode;
   if (args_info.scd_given){
     if (args_info.sele1_given && 
@@ -181,14 +191,27 @@ int main(int argc, char* argv[]){
     analyser  = new GofRZ(info, dumpFileName, sele1, sele2, maxLen, zmaxLen, 
 			  args_info.nbins_arg, args_info.nbins_z_arg);
   } else if (args_info.r_theta_given) {
-    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, 
-			      args_info.nbins_arg, args_info.nanglebins_arg);
-  } else if (args_info.r_omega_given) {
-    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, 
-			      args_info.nbins_arg, args_info.nanglebins_arg);
+    if (args_info.sele3_given) 
+      analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, sele3, maxLen,
+                                args_info.nbins_arg, args_info.nanglebins_arg);
+    else 
+      analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, 
+                                args_info.nbins_arg, args_info.nanglebins_arg);
+  } else if (args_info.r_omega_given) {
+    if (args_info.sele3_given) 
+      analyser  = new GofROmega(info, dumpFileName, sele1, sele2, sele3, maxLen,
+                                args_info.nbins_arg, args_info.nanglebins_arg);
+    else 
+      analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen,
+                                args_info.nbins_arg, args_info.nanglebins_arg);
+
   } else if (args_info.theta_omega_given) {
-    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, 
-			      args_info.nanglebins_arg);
+    if (args_info.sele3_given) 
+      analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, sele3,
+                                args_info.nanglebins_arg);
+    else
+      analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, 
+                                args_info.nanglebins_arg);
   } else if (args_info.gxyz_given) {
     if (args_info.refsele_given) {
       analyser= new GofXyz(info, dumpFileName, sele1, sele2,
@@ -242,7 +265,9 @@ int main(int argc, char* argv[]){
       painCave.isFatal = 1;
       simError();
     }
-    
+  } else if (args_info.multipole_given){
+    analyser = new MultipoleSum(info, dumpFileName, sele1, 
+                                maxLen, args_info.nbins_arg);
   } else if (args_info.tet_param_given) {
     if (args_info.rcut_given) {	  
       analyser = new TetrahedralityParam(info, dumpFileName, sele1, 
@@ -267,6 +292,35 @@ int main(int argc, char* argv[]){
       painCave.isFatal = 1;
       simError();
     }
+  } else if (args_info.tet_param_xyz_given) {
+    if (!args_info.rcut_given) {
+      sprintf( painCave.errMsg,
+	       "A cutoff radius (rcut) must be specified when calculating"
+               " Tetrahedrality Parameters");
+      painCave.severity = OPENMD_ERROR;
+      painCave.isFatal = 1;
+      simError();
+    }
+    if (!args_info.voxelSize_given) {
+      sprintf( painCave.errMsg,
+	       "A voxel size must be specified when calculating"
+               " volume-resolved Tetrahedrality Parameters");
+      painCave.severity = OPENMD_ERROR;
+      painCave.isFatal = 1;
+      simError();
+    }
+    if (!args_info.gaussWidth_given) {
+      sprintf( painCave.errMsg,
+	       "A gaussian width must be specified when calculating"
+               " volume-resolved Tetrahedrality Parameters");
+      painCave.severity = OPENMD_ERROR;
+      painCave.isFatal = 1;
+      simError();
+    }
+    analyser = new TetrahedralityParamXYZ(info, dumpFileName, sele1, sele2,
+                                          args_info.rcut_arg, 
+                                          args_info.voxelSize_arg,
+                                          args_info.gaussWidth_arg);
   } else if (args_info.ior_given){
     if (args_info.rcut_given) {
       analyser = new IcosahedralOfR(info, dumpFileName, sele1, 
@@ -308,7 +362,6 @@ int main(int argc, char* argv[]){
                                         args_info.molname_arg, 
 					args_info.begin_arg, args_info.end_arg);
     } else{
-      std::string sele3 = args_info.sele3_arg;
       analyser  = new SCDOrderParameter(info, dumpFileName, 
                                         sele1, sele2, sele3);
     }
@@ -326,6 +379,9 @@ int main(int argc, char* argv[]){
   } else if (args_info.rnemdrt_given) {
     analyser = new RNEMDRTheta(info, dumpFileName, sele1,
                                args_info.nbins_arg, args_info.nanglebins_arg);
+  } else if (args_info.nitrile_given) {
+    analyser = new NitrileFrequencyMap(info, dumpFileName, sele1,
+                                       args_info.nbins_arg);
   } else if (args_info.p_angle_given) {
     if (args_info.sele1_given) {     
       if (args_info.sele2_given) 
@@ -359,6 +415,8 @@ int main(int argc, char* argv[]){
     analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, 
 		       args_info.nbins_y_arg, args_info.nbins_arg);
 #endif
+  }else if (args_info.surfDiffusion_given){
+    analyser = new SurfaceDiffusion(info, dumpFileName, sele1, maxLen);
   }else if (args_info.rho_r_given) {
     if (args_info.radius_given){
       analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg);