The order of columns for MD parameters in the bond/angle/dihedral tables are changed...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@205 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/MainView.c b/MolLib/MainView.c
index e282247..0d14be1 100755 (executable)
--- a/MolLib/MainView.c
+++ b/MolLib/MainView.c
@@ -3081,16 +3081,16 @@ static ColumnInfoRecord sAtomColumns[] = {
 {"x", 6, 1}, {"y", 6, 1}, {"z", 6, 1}, {"charge", 6, 1}, {NULL}
 };
 static ColumnInfoRecord sBondColumns[] = {
-       {"atoms", 9, 0}, {"names", 9, 0}, {"type", 9, 0}, {"length", 8, 0}, {"par type", 8, 0}, {"r0", 8, 0}, {"force", 8, 0}, {NULL}
+       {"atoms", 9, 0}, {"names", 9, 0}, {"type", 9, 0}, {"length", 8, 0}, {"par type", 8, 0}, {"k", 8, 0}, {"r0", 8, 0}, {NULL}
 };
 static ColumnInfoRecord sAngleColumns[] = {
-{"atoms", 12, 0}, {"names", 12, 0}, {"type", 12, 0}, {"angle", 8, 0}, {"par type", 8, 0}, {"a0", 8, 0}, {"force", 8, 0}, {NULL}
+{"atoms", 12, 0}, {"names", 12, 0}, {"type", 12, 0}, {"angle", 8, 0}, {"par type", 8, 0}, {"k", 8, 0}, {"a0", 8, 0}, {NULL}
 };
 static ColumnInfoRecord sDihedralColumns[] = {
-{"atoms", 15, 0}, {"names", 15, 0}, {"type", 15, 0}, {"dihedral", 8, 0}, {"par type", 8, 0}, {"force", 8, 0}, {"period", 4, 0}, {"phi0", 8, 0}, {NULL}
+{"atoms", 15, 0}, {"names", 15, 0}, {"type", 15, 0}, {"dihedral", 8, 0}, {"par type", 8, 0}, {"k", 8, 0}, {"period", 4, 0}, {"phi0", 8, 0}, {NULL}
 };
 static ColumnInfoRecord sImproperColumns[] = {
-{"atoms", 15, 0}, {"names", 15, 0}, {"type", 15, 0}, {"improper", 8, 0}, {"par type", 8, 0}, {"force", 8, 0}, {"period", 4, 0}, {"phi0", 8, 0}, {NULL}
+{"atoms", 15, 0}, {"names", 15, 0}, {"type", 15, 0}, {"improper", 8, 0}, {"par type", 8, 0}, {"k", 8, 0}, {"period", 4, 0}, {"phi0", 8, 0}, {NULL}
 };
 static ColumnInfoRecord sParameterColumns[] = {
 {"class", 5, 0}, {"type", 9, 0}, {"", 6, 0}, {"", 6, 0}, {"", 6, 0}, {"", 6, 0}, {"", 6, 0}, {"", 6, 0}, {"src", 8, 0}, {"comment", 25, 0}, {NULL}
@@ -3150,8 +3150,23 @@ void
 MainView_refreshTable(MainView *mview)
 {
        /*  Reload data  */
-       if (mview != NULL && mview->mol != NULL)
+       if (mview != NULL && mview->mol != NULL) {
                MainView_refreshCachedInfo(mview);
+               if (mview->mol->arena == NULL) {
+                       if (mview->tableIndex == kMainViewParameterTableIndex) {
+                               MoleculePrepareMDArena(mview->mol, 1, NULL);
+                       }
+               } else {
+                       if (mview->mol->needsMDRebuild &&
+                               (mview->tableIndex == kMainViewBondTableIndex || 
+                                mview->tableIndex == kMainViewAngleTableIndex || 
+                                mview->tableIndex == kMainViewDihedralTableIndex || 
+                                mview->tableIndex == kMainViewImproperTableIndex || 
+                                mview->tableIndex == kMainViewParameterTableIndex)) {
+                                       md_prepare(mview->mol->arena, 1);
+                       }
+               }
+       }
        
        MainViewCallback_reloadTableData(mview);
 
@@ -3298,7 +3313,7 @@ MainView_valueForTable(MainView *mview, int column, int row, char *buf, int bufs
                                        if (column == 4)
                                                snprintf(buf, bufsize, "%.6s-%.6s", AtomTypeDecodeToString(bp->type1, typebuf[0]), AtomTypeDecodeToString(bp->type2, typebuf[1]));
                                        else
-                                               snprintf(buf, bufsize, "%.3f", (column == 5 ? bp->r0 : bp->k * INTERNAL2KCAL));
+                                               snprintf(buf, bufsize, "%.3f", (column == 5 ? bp->k * INTERNAL2KCAL : bp->r0));
                                }
                                break;
                        }
@@ -3327,7 +3342,7 @@ MainView_valueForTable(MainView *mview, int column, int row, char *buf, int bufs
                                        if (column == 4)
                                                snprintf(buf, bufsize, "%.6s-%.6s-%.6s", AtomTypeDecodeToString(anp->type1, typebuf[0]), AtomTypeDecodeToString(anp->type2, typebuf[1]), AtomTypeDecodeToString(anp->type3, typebuf[2]));
                                        else
-                                               snprintf(buf, bufsize, "%.3f", (column == 5 ? anp->a0 * kRad2Deg : anp->k * INTERNAL2KCAL));
+                                               snprintf(buf, bufsize, "%.3f", (column == 5 ? anp->k * INTERNAL2KCAL : anp->a0 * kRad2Deg));
                                }
                                break;
                        }