← Back to branch summary

~ubuntu-branches/ubuntu/trusty/travis/trusty-proposed

« back to all changes in this revision

Viewing changes to src/gather.cpp

  • Committer: Package Import Robot
  • Author(s): Daniel Leidert
  • Date: 2013-09-08 01:51:53 UTC
  • mfrom: (1.1.5)
  • Revision ID: package-import@ubuntu.com-20130908015153-saxjfrgt5pz22k6p
Tags: 130907-1
New upstream release.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/gather.cpp
29
29
#include "maintools.h"
30
30
#include "dacf.h"
31
31
#include "interface.h"
 
32
#include "structurefactor.h"
32
33
 
33
34
 
34
35
bool GatherInfos()
1783
1784
                g_pVoroWrapper->Parse();
1784
1785
        }
1785
1786
 
 
1787
        if (g_bSFac)
 
1788
        {
 
1789
                try { g_pSFac = new CStructureFactor(); } catch(...) { g_pSFac = NULL; }
 
1790
                if (g_pSFac == NULL) NewException((double)sizeof(CStructureFactor),__FILE__,__LINE__,__PRETTY_FUNCTION__);
 
1791
                
 
1792
                g_pSFac->Parse();
 
1793
        }
 
1794
 
1786
1795
        if (g_bResp)
1787
1796
        {
1788
1797
                try { g_pResp = new CResp(); } catch(...) { g_pResp = NULL; }
1822
1831
 
1823
1832
                g_bDACF = AskYesNo("    Compute Dimer Existence Autocorrelation Functions (DACFs) (y/n)? [yes] ",true);
1824
1833
                g_bDLDF = AskYesNo("    Compute Dimer Lifetime Distribution Functions (DLDFs) (y/n)? [yes] ",true);
1825
 
                g_bDDisp = AskYesNo("    Compute Dimer Displacement Functions (DDisp) (y/n)? [no] ",false);
 
1834
                g_bDDisp = AskYesNo("    Compute Dimer Displacement Functions / Pair Diffusion (y/n)? [no] ",false);
1826
1835
                if (g_bDDisp)
1827
 
                        g_bDLDisp = AskYesNo("    Compute combined Dimer Lifetime/Displacement Functions (DLDisp) (y/n)? [yes] ",true);
1828
 
                                else g_bDLDisp = false;
 
1836
                {
 
1837
                        g_bPairMSD = AskYesNo("    Compute Pair Mean Square Displacement (Pair Diffusion) (y/n)? [yes] ",true);
 
1838
                        g_bDLDisp = AskYesNo("    Compute combined Dimer Lifetime/Displacement Function (DLDisp) (y/n)? [yes] ",true);
 
1839
                } else
 
1840
                {
 
1841
                        g_bDLDisp = false;
 
1842
                        g_bPairMSD = false;
 
1843
                }
 
1844
 
1829
1845
                mprintf(WHITE,"\n<<< Selection of Aggregation Functions <<<\n\n");
1830
1846
        }
1831
1847
 
2799
2815
                                        mprintf("\n");
2800
2816
                                }
2801
2817
 
2802
 
                                o->m_pCDF->m_bAxisDivide = AskYesNo("    Write out +/- correlation plot for this CDF (y/n)? [no] ",false);
 
2818
                                if (g_bAdvanced2)
 
2819
                                {
 
2820
                                        o->m_pCDF->m_bAxisDivide = AskYesNo("    Write out +/- correlation plot for this CDF (y/n)? [no] ",false);
2803
2821
 
2804
 
                                if (o->m_pCDF->m_bAxisDivide)
2805
 
                                        o->m_pCDF->m_bAxisDivideAll = AskYesNo("    Also write tensor product and axis projection quotients (y/n)? [no] ",false);
 
2822
                                        if (o->m_pCDF->m_bAxisDivide)
 
2823
                                                o->m_pCDF->m_bAxisDivideAll = AskYesNo("    Also write tensor product and axis projection quotients (y/n)? [no] ",false);
 
2824
                                } else
 
2825
                                {
 
2826
                                        o->m_pCDF->m_bAxisDivide = false;
 
2827
                                        o->m_pCDF->m_bAxisDivideAll = false;
 
2828
                                }
2806
2829
 
2807
2830
                                if (g_bAdvanced2)
2808
2831
                                {
3707
3730
                }
3708
3731
        } else g_bFold = false;
3709
3732
 
3710
 
        if (g_bMSD || g_bSaveJustTraj || g_bACF || (g_bIRSpec && g_bDipoleRefFixed)/* || g_bThermo*/)
 
3733
        if (g_bMSD || g_bPairMSD || g_bSaveJustTraj || g_bACF || (g_bIRSpec && g_bDipoleRefFixed)/* || g_bThermo*/)
3711
3734
        {
3712
3735
                if (g_bUnwrap)
3713
3736
                        g_bRemoveCOM = AskYesNo("    Remove center of mass movement of the MD box (y/n)? [no] ",false);