int main(void) {
AskForInput();
for (timestep = inistep; timestep <= finstep; timestep += intstep) {
printf("timestep = %10d done\n",timestep);
OpenHeAtomicFile();
BuildArrayClusters();
ExtractHeliumCoordinate();
BuildDistanceMatrix();
PerformAnalysis();
printf("\tcluster analysis done\n");
PerformAgglomerateCluster();
printf("\tcluster agglomerate, NCLUSTERS = %d done\n", NCLUSTERS);
CalculateRadiusCluster();
printf("\tcluster radius done\n");
BinRadiusCluster();
PrintRadiusCluster();
PrintBinRadiusCluster();
// PrintAtomLead();
PrintCFGClusterCentreOfMass();
PrintClusterPopulation();
PrintCFGCluster();
FreeMalloc();
}
return 0;
}
bool wxExViMacros::Playback(wxExEx* ex, const std::string& macro, int repeat)
{
if (!IsRecordedMacro(macro))
{
wxLogStatus(_("Unknown macro") + ": " + macro);
return false;
}
if (m_IsPlayback && macro == m_Macro)
{
wxLogStatus(_("Already playing back"));
return false;
}
if (repeat <= 0)
{
return false;
}
ex->GetSTC()->BeginUndoAction();
bool stop = false;
if (!m_IsPlayback && !m_IsRecording)
{
m_Macro = macro;
wxExFrame::StatusText(m_Macro, "PaneMacro");
}
m_IsPlayback = true;
wxBusyCursor wait;
AskForInput();
const auto& macro_commands(m_Macros[macro]);
for (int i = 0; i < repeat && !stop; i++)
{
for (auto& it : macro_commands)
{
stop = !ex->Command(it);
if (stop)
{
wxLogStatus(_("Macro aborted at '") + it + "'");
break;
}
}
}
ex->GetSTC()->EndUndoAction();
if (!stop)
{
wxLogStatus(_("Macro played back"));
m_Macro = macro; // might be overridden by expanded variable
wxExFrame::StatusText(m_Macro, "PaneMacro");
}
m_IsPlayback = false;
return !stop;
}
bool wxExViMacros::ExpandTemplate(
wxExEx* ex, const wxExVariable& v, std::string& expanded)
{
if (v.GetValue().empty())
{
return false;
}
if (!m_IsExpand)
{
m_IsExpand = true;
AskForInput();
}
// Read the file (file name is in v.GetValue()), expand
// all macro variables in it, and set expanded.
const wxExFileName filename(wxExConfigDir(), v.GetValue());
std::ifstream ifs(filename.GetFullPath());
if (!ifs.is_open())
{
wxLogError("Could not open template file: %s", filename.GetFullPath().c_str());
return false;
}
// Keep current macro, in case you cancel expanding,
// this one is restored.
std::string macro = m_Macro;
while (ifs.good() && !ifs.eof())
{
const char c = ifs.get();
if (c != '@')
{
expanded += c;
}
else
{
std::string variable;
bool completed = false;
while (ifs.good() && !ifs.eof() && !completed)
{
const char c = ifs.get();
if (c != '@')
{
variable += c;
}
else
{
completed = true;
}
}
if (!completed)
{
m_Macro = macro;
return false;
}
// Prevent recursion.
if (variable == v.GetName())
{
m_Macro = macro;
return false;
}
std::string value;
if (!Expand(ex, variable, value))
{
m_Macro = macro;
return false;
}
expanded += value;
}
}
m_IsExpand = false;
// Set back to normal value.
AskForInput();
if (!m_IsRecording)
{
m_Macro = v.GetName();
}
return true;
}
bool wxExViMacros::Playback(wxExEx* ex, const wxString& macro, int repeat)
{
if (!IsRecordedMacro(macro))
{
wxLogStatus(_("Unknown macro") + ": " + macro);
return false;
}
if (m_IsPlayback && macro == m_Macro)
{
wxLogStatus(_("Already playing back"));
return false;
}
if (repeat <= 0)
{
return false;
}
ex->GetSTC()->BeginUndoAction();
bool stop = false;
if (!m_IsPlayback && !m_IsRecording)
{
m_Macro = macro;
wxExFrame::StatusText(m_Macro, "PaneMacro");
}
m_IsPlayback = true;
wxBusyCursor wait;
AskForInput();
for (int i = 0; i < repeat; i++)
{
for (
std::vector<wxString>::const_iterator it = m_Macros[macro].begin();
it != m_Macros[macro].end() && !stop;
++it)
{
stop = !ex->Command(*it);
if (stop)
{
wxLogStatus(_("Macro aborted at '") + *it + "'");
}
}
}
ex->GetSTC()->EndUndoAction();
if (!stop)
{
wxLogStatus(_("Macro played back"));
}
m_IsPlayback = false;
return !stop;
}
bool wxExViMacros::ExpandTemplate(
wxExEx* ex, const wxExVariable& v, wxString& expanded)
{
if (!m_IsExpand)
{
m_IsExpand = true;
AskForInput();
}
// Read the file (file name is in m_Value), expand
// all macro variables in it, and set expanded.
const wxFileName filename(
#ifdef wxExUSE_PORTABLE
wxPathOnly(wxStandardPaths::Get().GetExecutablePath())
#else
wxStandardPaths::Get().GetUserDataDir()
#endif
+ wxFileName::GetPathSeparator() + v.GetValue());
wxFileInputStream input(filename.GetFullPath());
if (!input.IsOk())
{
wxLogError("Could not open template file: " + filename.GetFullPath());
return false;
}
// Keep current macro, in case you cancel expanding,
// this one is restored.
wxString macro = m_Macro;
wxTextInputStream text(input);
while (input.IsOk() && !input.Eof())
{
const wxChar c = text.GetChar();
if (c != '@')
{
expanded += c;
}
else
{
wxString variable;
bool completed = false;
while (input.IsOk() && !input.Eof() && !completed)
{
const wxChar c = text.GetChar();
if (c != '@')
{
variable += c;
}
else
{
completed = true;
}
}
if (!completed)
{
m_Macro = macro;
return false;
}
// Prevent recursion.
if (variable == v.GetName())
{
m_Macro = macro;
return false;
}
wxString value;
if (!Expand(ex, variable, value))
{
m_Macro = macro;
return false;
}
expanded += value;
}
}
m_IsExpand = false;
// Set back to normal value.
AskForInput();
if (!m_IsRecording)
{
m_Macro = v.GetName();
}
return true;
}
