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https://github.com/Ponce/slackbuilds
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34 lines
1.2 KiB
Diff
34 lines
1.2 KiB
Diff
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diff -Nru wxmacmolplt-7.2.1.orig/src/Frame.cpp wxmacmolplt-7.2.1/src/Frame.cpp
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--- wxmacmolplt-7.2.1.orig/src/Frame.cpp 2008-04-10 01:04:51.000000000 +0400
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+++ wxmacmolplt-7.2.1/src/Frame.cpp 2009-03-09 10:59:11.000000000 +0300
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@@ -1896,6 +1896,29 @@
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} else tVib = icol;
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}
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}
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+ if (Buffer->LocateKeyWord("RAMAN ACTIVITY:", 15, Buffer->GetFilePos()+132)) {
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+ Buffer->GetLine(LineText);
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+ LinePos = 16;
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+ if ((imode == NumVibs)&&(lVibs->RamanIntensity.empty())) {
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+ lVibs->RamanIntensity.reserve(NumModes);
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+ }
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+ LineLength = strlen(LineText);
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+ long tVib = NumVibs;
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+ float raman;
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+ for (long icol=0; icol<tVib; icol++) {
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+ if (LinePos<LineLength) {
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+ test = sscanf(&(LineText[LinePos]), "%s%n", &token, &nchar);
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+ LinePos += nchar;
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+ if (test) {
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+ if (token[0] != '*') {
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+ test = sscanf(token, "%f", &raman);
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+ if (test)
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+ lVibs->RamanIntensity.push_back(raman);
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+ } else lVibs->RamanIntensity.push_back(10000.0);
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+ } else tVib = icol;
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+ } else tVib = icol;
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+ }
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+ }
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if (Buffer->LocateKeyWord("DEPOLARIZATION:", 15, Buffer->GetFilePos()+132)) {
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Buffer->GetLine(LineText);
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LinePos = 16;
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