diff options
Diffstat (limited to 'academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch')
| -rw-r--r-- | academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch | 33 |
1 files changed, 33 insertions, 0 deletions
diff --git a/academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch b/academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch new file mode 100644 index 0000000000..6845b0bdaa --- /dev/null +++ b/academic/wxmacmolplt/wxmacmolplt-7.2.1-raman.patch @@ -0,0 +1,33 @@ +diff -Nru wxmacmolplt-7.2.1.orig/src/Frame.cpp wxmacmolplt-7.2.1/src/Frame.cpp +--- wxmacmolplt-7.2.1.orig/src/Frame.cpp 2008-04-10 01:04:51.000000000 +0400 ++++ wxmacmolplt-7.2.1/src/Frame.cpp 2009-03-09 10:59:11.000000000 +0300 +@@ -1896,6 +1896,29 @@ + } else tVib = icol; + } + } ++ if (Buffer->LocateKeyWord("RAMAN ACTIVITY:", 15, Buffer->GetFilePos()+132)) { ++ Buffer->GetLine(LineText); ++ LinePos = 16; ++ if ((imode == NumVibs)&&(lVibs->RamanIntensity.empty())) { ++ lVibs->RamanIntensity.reserve(NumModes); ++ } ++ LineLength = strlen(LineText); ++ long tVib = NumVibs; ++ float raman; ++ for (long icol=0; icol<tVib; icol++) { ++ if (LinePos<LineLength) { ++ test = sscanf(&(LineText[LinePos]), "%s%n", &token, &nchar); ++ LinePos += nchar; ++ if (test) { ++ if (token[0] != '*') { ++ test = sscanf(token, "%f", &raman); ++ if (test) ++ lVibs->RamanIntensity.push_back(raman); ++ } else lVibs->RamanIntensity.push_back(10000.0); ++ } else tVib = icol; ++ } else tVib = icol; ++ } ++ } + if (Buffer->LocateKeyWord("DEPOLARIZATION:", 15, Buffer->GetFilePos()+132)) { + Buffer->GetLine(LineText); + LinePos = 16; |