Changeset ec4b04 for src/bin/mpqc

Timestamp:

Jul 10, 2012, 1:15:51 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

52aacc

Parents:

e9a571

git-author:

Frederik Heber <heber@…> (07/08/12 19:12:09)

git-committer:

Frederik Heber <heber@…> (07/10/12 13:15:51)

Message:

Placed all option parsing at beginning.

• GetLongOpts is now only used at the very beginning. Parsed values are stored in temporary structure for later access.
• this is to make the whole function contained inside the try_main() routine to be accessible with the command-line, e.g. by a call from another function.

File:

• src/bin/mpqc/mpqc.cc (modified) (13 diffs)

src/bin/mpqc/mpqc.cc

@@ -305 +305 @@
 }
 
+/** Temporary structure for storing information from command-line
+ *
+ * This structure has been introduced to gather the various calls to GetLongOpts
+ * at one (initial) place and to abstract it from the source of command-lines.
+ * This temporary object can be set by other means, too. I.e. we become
+ * independent of usage in command-line programs.
+ */
+struct OptionValues {
+  const char *keyvalue; // option "k"
+  const char *debug; // option ""
+  int limit; // option "l"
+  const char *check; // option "c"
+  const char *simple_input; // option "i"
+
+#ifdef HAVE_CHEMISTRY_CCA
+  string cca_load;  // option "cca-path"
+  string cc_path; // option "cca-load"
+#endif
+};
+
+/** Parse remainder options not treated by ComputeOptions() into temporary storage.
+ *
+ * \param options option structure to obtain values from
+ * \param values remaining option values which are processed later and now
+ *        stored in a temporary structure
+ */
+void parseRemainderOptions(
+    GetLongOpt &options,
+    struct OptionValues &values)
+{
+  values.keyvalue = options.retrieve("k");
+  values.debug = options.retrieve("d");
+  values.limit = atoi(options.retrieve("l"));
+  values.check = options.retrieve("c");
+  values.simple_input = options.retrieve("i");
+
+#ifdef HAVE_CHEMISTRY_CCA
+  values.cca_load = options.retrieve("cca-load");
+  values.cca_path = options.retrieve("cca-path");
+#endif
+}
+
 /** Sets object and generic input file names.
  *
  * \param object_input filename of object-oriented input
  * \param generic_input filename of generic input
- * \param options option structure
+ * \param options (command-line)option structure
  * \param argc argument count
  * \param argv argument array
@@ -573 +615 @@
  * \param grp message group
  * \param parsedkev keyvalue container on return
- * \param options options structure
+ * \param values (command-line) options structure
  * \param input input file name
  * \param generic_input filename of generic input
@@ -580 +622 @@
     Ref<MessageGrp> &grp,
     Ref<ParsedKeyVal> &parsedkv,
-    GetLongOpt &options,
+    struct OptionValues &values,
     const char *&input,
     const char *&generic_input
@@ -624 +666 @@
     MPQCIn mpqcin;
     char *simple_input_text = mpqcin.parse_string(in_char_array);
-    if (options.retrieve("i")) {
+    if (values.simple_input) {
       ExEnv::out0() << "Generated object-oriented input file:" << endl
                    << simple_input_text
@@ -700 +742 @@
  *
  * \param keyval keyvalue container
- * \param options parsed command line options
+ * \param values parsed (command-line) options
  */
 void prepareCCA(
     Ref<KeyVal> &keyval,
-    GetLongOpt &options
+    struct OptionValues &values
     )
 {
@@ -712 +754 @@
   bool do_cca = keyval->booleanvalue("do_cca",falsevalue);
 
-  string cca_path(options.retrieve("cca-path"));
-  string cca_load(options.retrieve("cca-load"));
+  string cca_path(values.cca_path);
+  string cca_load(values.cca_load);
   if(cca_path.size()==0)
     cca_path = keyval->stringvalue("cca_path",emptystring);
@@ -752 +794 @@
     Ref<MessageGrp> &grp,
     Ref<Debugger> &debugger,
-    GetLongOpt &options,
+    struct OptionValues &values,
     char **argv)
 {
@@ -760 +802 @@
     debugger->set_exec(argv[0]);
     debugger->set_prefix(grp->me());
-    if (options.retrieve("d"))
+    if (values.debug)
       debugger->debug("Starting debugger because -d given on command line.");
   }
@@ -867 +909 @@
 /** Checks whether limit on command-line exceeds the basis functions.
  *
- * \param options parsed command-line options
  * \param mole molecular energy object
+ * \param values temporarily storage for (command-line) options
  * \return 0 - not exceeded, 1 - exceeded
  */
 int checkBasisSetLimit(
-    GetLongOpt &options,
-    Ref<MolecularEnergy> &mole
+    Ref<MolecularEnergy> &mole,
+    struct OptionValues &values
     )
 {
-  int check = (options.retrieve("c") != 0);
-  int limit = atoi(options.retrieve("l"));
+  int check = (values.check != (const char *)0);
+  int limit = values.limit;
   if (limit) {
     Ref<Wavefunction> wfn; wfn << mole;
@@ -1130 +1172 @@
   ostream *outstream = 0;
   ComputeOptions(options, output, outstream);
+  OptionValues values;
+  parseRemainderOptions(options, values);
 
   // get the message group.  first try the commandline and environment
@@ -1145 +1189 @@
   // parse input into keyvalue container
   Ref<ParsedKeyVal> parsedkv;
-  parseInputfile(grp, parsedkv, options, input, generic_input);
-  if (options.retrieve("k")) parsedkv->verbose(1);
+  parseInputfile(grp, parsedkv, values, input, generic_input);
+  if (values.keyvalue) parsedkv->verbose(1);
   Ref<KeyVal> keyval = new PrefixKeyVal(parsedkv.pointer(),"mpqc");
 
@@ -1183 +1227 @@
 
   // prepare CCA if available
-  prepareCCA(keyval, options);
+  prepareCCA(keyval, values);
 
   // now set up the debugger
   Ref<Debugger> debugger;
-  setupDebugger(keyval, grp, debugger, options, argv);
+  setupDebugger(keyval, grp, debugger, values, argv);
 
   // now check to see what matrix kit to use
@@ -1250 +1294 @@
 
   // check basis set limit
-  const int check = checkBasisSetLimit(options, mole);
+  const int check = checkBasisSetLimit(mole, values);
   if (check) {
     ExEnv::out0() << endl << indent