Changeset e292c10 for molecuilder/src/builder.cpp

Timestamp:

Jun 12, 2008, 7:14:46 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

7fcea6

Parents:

9185c8

Message:

VolumeOfConvexEnvelope: Works!

VolumeOfConvexEnvelope has been analysed into various smaller functions and approach is working.
two new files: boundary.?pp
various new functions:
class Tesselation with AddPoint(), TesselateOnBoundary() and GuessStartingTriangle() does the actual tesselation
CreateClustersinWater() will create the repetition of the cluster with correct spacing (unfinished).
GetDiametersOfCluster() calculate the greatest diameter in projection per axis
GetBoundaryPoints() gets the boundary on the convex envelope by projection for a molecular cluster
GetCommonEndpoint() finds the endpoint two lines are sharing

File:

• molecuilder/src/builder.cpp (modified) (6 diffs)

molecuilder/src/builder.cpp

@@ -52 +52 @@
 #include "helpers.hpp"
 #include "molecules.hpp"
+#include "boundary.hpp"
 
 /********************************************** Submenu routine **************************************/
@@ -566 +567 @@
     case 'e':
         cout << Verbose(0) << "Evaluating volume of the convex envelope.";
-        mol->VolumeOfConvexEnvelope((ofstream *)&cout, configuration->GetIsAngstroem());
+        VolumeOfConvexEnvelope((ofstream *)&cout, configuration, mol);
         break;
   }
@@ -733 +734 @@
   string line;
   atom *first;
+  double tmp;
   int ExitFlag = 0;
   int j;
@@ -762 +764 @@
             cout << "\t-m\tAlign in PAS with greatest EV along z axis." << endl;
             cout << "\t-n\tFast parsing (i.e. no trajectories are looked for)." << endl;
+            cout << "\t-o\tGet volume of the convex envelope (and store to tecplot file)." << endl;
             cout << "\t-p <file>\tParse given xyz file and create raw config file from it." << endl;
             cout << "\t-r\t\tConvert file from an old pcp syntax." << endl;
@@ -967 +970 @@
             case 'm':
               ExitFlag = 1;
-              cout << Verbose(0) << "Evaluating prinicipal axis." << endl;
-              mol->PrincipalAxisSystem((ofstream *)&cout, true);
+              j = atoi(argv[argptr++]);
+              if ((j<0) || (j>1)) {
+                cerr << Verbose(1) << "ERROR: Argument of '-m' should be either 0 for no-rotate or 1 for rotate." << endl;
+                j = 0;
+              }
+              if (j)
+                cout << Verbose(0) << "Converting to prinicipal axis system." << endl;
+              else
+                cout << Verbose(0) << "Evaluating prinicipal axis." << endl;
+              mol->PrincipalAxisSystem((ofstream *)&cout, (bool)j);
+              break;
+            case 'o':
+              ExitFlag = 1;
+              cout << Verbose(0) << "Evaluating volume of the convex envelope.";
+//              tmp = atof(argv[argptr++]);
+//              if (tmp < 1.0) {
+//                cerr << Verbose(0) << "Density must be greater than 1.0g/cm^3 !" << endl;
+//                tmp = 1.3;
+//              }
+              VolumeOfConvexEnvelope((ofstream *)&cout, &configuration, mol);
               break;
             default:   // no match? Step on
-              argptr++;
+              if (argv[argptr][0] != '-') // if it started with a '-' we've already made a step!
+                argptr++;
               break;
           }
@@ -1245 +1267 @@
   
   // save element data base
-  if (periode->StorePeriodentafel()) //ElementsFileName
+  if (periode->StorePeriodentafel(ElementsFileName)) //ElementsFileName
     cout << Verbose(0) << "Saving of elements.db successful." << endl;
   else