From 0eb2490a0cc17faaa4f05ef52a6b30ef54f0e3dc Mon Sep 17 00:00:00 2001 From: toshinagata1964 Date: Wed, 9 May 2012 14:22:10 +0000 Subject: [PATCH] The order of columns for MD parameters in the bond/angle/dihedral tables are changed, so that the columns appear in the same order as in the parameter table. git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@205 a2be9bc6-48de-4e38-9406-05402d4bc13c --- MolLib/MainView.c | 29 ++++++++++++++++++++++------- 1 file changed, 22 insertions(+), 7 deletions(-) diff --git a/MolLib/MainView.c b/MolLib/MainView.c index e282247..0d14be1 100755 --- 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; } -- 2.11.0