[ghemical-devel] support for MPQC v2 was added

[Michael Banck]

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On Mon, May 20, 2002 at 04:11:07PM +0300, Tommi Hassinen wrote:
> Could you still send me an another patch with all these changes?
 
attached. Hopefully I didn't miss anything. I didn't include the changes
autoconf did to configure in order to keep the diff small.

I've run quite low on diskspace, so I could only see if it looks
alright and compiles with 2.0.4 (just the common directory, I didn't
link and therefore couldn't test), which was the case.

Trying to persuade ghemical that I've had mpqc-2.1.0 installed, the
namespace error happened again, so I guess qm1e_mpqc.h is not totally
broken...

If I've got the time, I'll test some more (I'll have to built Debian
pacakges out of mpqc-2.1.1 anyway sometime)

bye,

Michael

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diff -Naur ghemical/aclocal.m4 ghemical-test/aclocal.m4
--- ghemical/aclocal.m4	Mon May 20 16:53:26 2002
+++ ghemical-test/aclocal.m4	Mon May 20 11:12:27 2002
@@ -586,7 +586,7 @@
      exit(1);
    }
 
-   if (/*($sc_major_version > major) || * libsc is not backwards compatible ATM */
+   if (($sc_major_version > major) ||
       (($sc_major_version == major) && ($sc_minor_version > minor)) ||
       (($sc_major_version == major) && ($sc_minor_version == minor) && ($sc_micro_version >= micro)))
     {
@@ -666,6 +666,12 @@
      SC_LIBS=""
      ifelse([$3], , :, [$3])
   fi
+  SC_MAJOR_VERSION="$sc_major_version"
+  SC_MINOR_VERSION="$sc_minor_version"
+  SC_MICRO_VERSION="$sc_micro_version"
+  AC_SUBST(SC_MAJOR_VERSION)
+  AC_SUBST(SC_MINOR_VERSION)
+  AC_SUBST(SC_MICRO_VERSION)
   AC_SUBST(SC_CPPFLAGS)
   AC_SUBST(SC_LIBS)
   rm -f conf.sctest
diff -Naur ghemical/configure.in ghemical-test/configure.in
--- ghemical/configure.in	Mon May 20 16:53:26 2002
+++ ghemical-test/configure.in	Mon May 20 17:16:46 2002
@@ -57,6 +57,9 @@
         AM_PATH_SC(1.2.5, HAVE_MPQC="yes", HAVE_MPQC="no")
         if test "${HAVE_MPQC}" = "yes"; then
                 AC_DEFINE(ENABLE_MPQC)
+		AC_DEFINE_UNQUOTED(SC_MAJOR_VERSION, $SC_MAJOR_VERSION)
+		AC_DEFINE_UNQUOTED(SC_MINOR_VERSION, $SC_MINOR_VERSION)
+		AC_DEFINE_UNQUOTED(SC_MICRO_VERSION, $SC_MICRO_VERSION)
         else AC_MSG_ERROR([Cannot find proper SC version])
         fi
 fi
diff -Naur ghemical/src/common/qm1e_mpqc.h ghemical-test/src/common/qm1e_mpqc.h
--- ghemical/src/common/qm1e_mpqc.h	Mon May 20 16:53:25 2002
+++ ghemical-test/src/common/qm1e_mpqc.h	Mon May 20 17:05:29 2002
@@ -16,10 +16,6 @@
 
 class qm1_eng_mpqc;
 
-				// THIS IS A TEMPORARY SETTING - DISABLE WHEN CONFIGURATION SYSTEM IS UPDATED!!!
-#define MPQC_VERSION = 1	// THIS IS A TEMPORARY SETTING - DISABLE WHEN CONFIGURATION SYSTEM IS UPDATED!!!
-				// THIS IS A TEMPORARY SETTING - DISABLE WHEN CONFIGURATION SYSTEM IS UPDATED!!!
-
 /*################################################################################################*/
 
 #include "qm1eng.h"
@@ -39,11 +35,11 @@
 
 #include "math/scmat/abstract.h"		// SCMatrix
 
-#if(MPQC_VERSION > 1)
+#if(SC_MAJOR_VERSION > 1 && SC_MINOR_VERSION > 0)
 
 using namespace sc;	// the namespace "sc" was added in version 2...
 
-#endif	// MPQC_VERSION > 1
+#endif	// SC_MAJOR_VERSION > 1
 
 /*################################################################################################*/
 
@@ -63,7 +59,7 @@
 	
 	static i32u ifile_name_counter;
 	
-#if(MPQC_VERSION == 1)
+#if(SC_MAJOR_VERSION == 1)
 	
 	RefMessageGrp grp;
 	RefThreadGrp thread;
@@ -76,7 +72,7 @@
 	RefOneBodyWavefunction obwfn;		// for plotting...
 	RefWavefunction wfn;			// for plotting...
 	
-#else	// assume MPQC_VERSION == 2
+#else	// assume SC_MAJOR_VERSION == 2
 
 	Ref<MessageGrp> grp;
 	Ref<ThreadGrp> thread;
diff -Naur ghemical/src/config.h.in ghemical-test/src/config.h.in
--- ghemical/src/config.h.in	Mon May 20 16:53:26 2002
+++ ghemical-test/src/config.h.in	Mon May 20 17:01:42 2002
@@ -18,6 +18,13 @@
 /* Define if you are building a version that interfaces directly with MPQC */
 #undef ENABLE_MPQC
 
+/* This is the version of SC (MPQC's underlying library) found by configure */
+/* For example in 1.2.5, '1' is MAJOR, '2' MINOR and '5' MICRO */
+
+#undef SC_MAJOR_VERSION
+#undef SC_MINOR_VERSION
+#undef SC_MICRO_VERSION
+
 /* This is the version of Ghemical to be built--it is set in the configure.in */
 #undef VERSION
 
diff -Naur ghemical/stamp.h ghemical-test/stamp.h
--- ghemical/stamp.h	Thu Jan  1 01:00:00 1970
+++ ghemical-test/stamp.h	Mon May 20 17:21:48 2002
@@ -0,0 +1 @@
+timestamp

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