blob: 6845b0bdaafeb66bc0b180fbbbc63f0b463dd186 (
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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;
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