Changeset 63b5c31 for molecuilder/src/builder.cpp

Timestamp:

Sep 11, 2008, 1:28:25 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

9070650

Parents:

909610

git-author:

Frederik Heber <heber@…> (09/09/08 15:29:58)

git-committer:

Frederik Heber <heber@…> (09/11/08 13:28:25)

Message:

Implemented molecule::LinearInterpolationBetweenConfiguration().

command line option "-L" with start and end step performs a linear interpolation between two atomic configurations. So far the mapping from initial atom labels to final labels is not yet finished, it is injective, but not yet minimal.

File:

• molecuilder/src/builder.cpp (modified) (2 diffs)

molecuilder/src/builder.cpp

@@ -820 +820 @@
             cout << "\t-p <file>\tParse given xyz file and create raw config file from it." << endl;
             cout << "\t-P <file>\tParse given forces file and append as an MD step to config file via Verlet." << endl;
+            cout << "\t-L <step0> <step1> <prefix>\tStore a linear interpolation between two configurations <step0> and <step1> into single config files with prefix <prefix> and as Trajectories into the current config file." << endl; 
             cout << "\t-r\t\tConvert file from an old pcp syntax." << endl;
             cout << "\t-t x1 x2 x3\tTranslate all atoms by this vector (x1,x2,x3)." << endl;
@@ -989 +990 @@
               argptr+=1;
               break;
+            case 'L':
+              ExitFlag = 1;
+              SaveFlag = true;
+              cout << Verbose(1) << "Linear interpolation between configuration " << argv[argptr] << " and " << argv[argptr+1] << "." << endl;
+              if (!mol->LinearInterpolationBetweenConfiguration((ofstream *)&cout, atoi(argv[argptr]), atoi(argv[argptr+1]), argv[argptr+2], configuration))
+                cout << Verbose(2) << "Could not store " << argv[argptr+2] << " files." << endl;
+              else
+                cout << Verbose(2) << "Steps created and " << argv[argptr+2] << " files stored." << endl;
+              argptr+=3;
+              break;
             case 'P':
               ExitFlag = 1;