Changeset 451d7a for molecuilder/src

Timestamp:

Feb 10, 2009, 12:04:37 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

c830e8e

Parents:

e08f45

Message:

Gaussian basis for MPQC input files can now be specified with -B switch

builder.cpp: -B in ParseCommandLineOptions
molecules.hpp: configuration::basis added
config.cpp: SaveMPQC() takes configuration::basis as name

Location:

molecuilder/src

Files:

• builder.cpp (modified) (2 diffs)
• config.cpp (modified) (2 diffs)
• molecules.hpp (modified) (1 diff)

molecuilder/src/builder.cpp

@@ -807 +807 @@
                                                 cout << "\t-A <source>\tCreate adjacency list from bonds parsed from 'dbond'-style file." <<endl;
                                                 cout << "\t-b x1 x2 x3\tCenter atoms in domain with given edge lengths of (x1,x2,x3)." << endl;
+                                                cout << "\t-B <basis>\tSetting basis to store to MPQC config files." << endl;
                                                 cout << "\t-c x1 x2 x3\tCenter atoms in domain with a minimum distance to boundary of (x1,x2,x3)." << endl;
                                                 cout << "\t-D <bond distance>\tDepth-First-Search Analysis of the molecule, giving cycles and tree/back edges." << endl;
@@ -960 +961 @@
                                 if (config_present == present) {
                                         switch(argv[argptr-1][1]) {
+                                                case 'B':
+                                                        if ((argptr >= argc) || (argv[argptr][0] == '-')) {
+                                                                ExitFlag = 255;
+                                                                cerr << "Not enough or invalid arguments given for setting MPQC basis: -B <basis name>" << endl;
+                                                        } else {
+                                                                configuration.basis = argv[argptr];
+                                                                cout << Verbose(1) << "Setting MPQC basis to " << configuration.basis << "." << endl;
+                                                                argptr+=1;
+                                                        }
+                                                        break;
                                                 case 'D':
                                                         ExitFlag = 1;

molecuilder/src/config.cpp

@@ -23 +23 @@
         configpath[0]='\0';
         configname[0]='\0';
+        basis = "3-21G";
         
         FastParsing = false;
@@ -1135 +1136 @@
         *output << ")" << endl;
         *output << "basis<GaussianBasisSet>: (" << endl;
-        *output << "\tname = \"3-21G\"" << endl;
+        *output << "\tname = \""<< basis << "\"" << endl;
         *output << "\tmolecule = $:molecule" << endl;
         *output << ")" << endl;

molecuilder/src/molecules.hpp

@@ -385 +385 @@
                 bool FastParsing;
                 double Deltat;
+                string basis;
 
                 private: