RMC_POT++
Date Version Description of the change Changed routines
30/06/2010 1.0 Starting version developed from RMC_combined (combining RMC_new and multi) all
16/11/2010 1.0.1 En error occurring only for EXAFS data in case of consecutive or multi-threaded execution with 1 thread was fixed. Threads.cpp
19/10/2010 1.1 Changes concerning the sigma parameter scaling of the potential related interactions, introducing NB weight mode=2, and zero for sigma. The npotaccepted was introduced, it is displayed and read only if potential<0, but it is written in the configuration file, if _POTENTIAL is on. A small error concerning the original chi2 calculation for the coordination number constraint, if scalable sigma was given was corrected. A small error preventing the program to run in case of the total number of atoms were smaller, than the desired number of atoms in a gridcell was fixed. Threads.cpp
23/11/2010 Some small error were corrected. In DataMat:CalcdV for local invariance it was prevented, that in case the last bin should exceed the sqrt(3), array elements of sfactorcube would go over the existing elements of sfactorcube. In RunParams lead series index=0 was prevented. DataMat.cpp RunParams.cpp
02/02/2011 The cosine distribution of bond angles constraint was updated with the possibility to use an experimental distribution for fitting read from a file (method 3). CosDistrConst.cpp, RunParams.cpp
07/02/2011 The local invariance calculation was updated, the distance based method, and separate dr_loc and xmax_loc was added, the input format changed, see the manual. RunParams.cpp, ChiSquared.cpp, History.cpp
02/03/2011 1.2.0 An error preventing old style (ntotal is the first) *.bcf file reading, if only *.bcf is present  was corrected. To count the number of FNC pairs out of range is detailed for each FNC constraint type. SimpleCfg, RunParams.cpp, FNC_POT.cpp, RMC_POT.cpp, classes1.h
16/03/2011 A small error caused that in case of bin-based local invariance calculation if loc_ratio1 is greater than 0 the chi2 loc was a little off. RunParams.cpp, classes1.h
13/05/2011 It was fixed, that if the atoms in the configuration are more than one gridcell out of the box, there could be segmentation fault or the program could stop. RMC_POT.cpp, classes1.h, SimpleCfg.cpp, Neighbourlist.cpp
23/05/2011 In case of potential runs for encad type force field there was some problem for the 1-4 interactions, as this is calculated by scaling. Topology.h, Topology.cpp, RunParams.cpp, FNC_POT.cpp
09/06/2011 Changed the place of the PrintRunStatus to after the CalcSigma RMC_POT.cpp
21/07/2011 It was fixed, that the  program should run without problem, even if only the *.bcf file is present.  Topology.cpp, SimpleCfg.cpp, RMC_POT.cpp
08/08/2011 The type of the cctype variable was changed to the user defined longint type, so the compiler option _USE_INT64 will decide, maximum how many atom types (consequently partials) can be used in  coordination constraint runs. If _USE_INT64 is turned on maximum 10 atom types can be used, if not max 7 types. The old code should not be used in case of more than 7 atom types, unfortunately the old code although give a warning, but did not stop. Now this was fixed. CoordNumbConst.cpp, classes1.h
26/09/2011 The program did not stop in case of GROMACS type mismatch, also it indicated that it will, this was corrected. Topology.cpp
28/10/2011 Only if compiled with the potential option, and if Coulomb potential was calculated. If there were an atom with the same GROMACS type, but different charge, than previously, and only if a new GROMACS type follows that, then there was a mistake with the resizing of the charge array, and so forth infinite value appeared for the charge. Easy to recognize, as the Coulomb potential become infinite too. The error was fixed. Topology.cpp
07/06/2012 In case of cosine distribution constraint an error (which did not effect the simulation) is given at the end of the simulation when an array which was not created was tried to be deleted. This was fixed.  classes1.h
07/06/2012 In case of potential runs the ResizeArray of the top_def_option gave a compiler warning, which was fixed, and the correct size (FILE_NAME_SIZE) was given at the end of the line. This did not result in faulty calculation. Topology.cpp
07/06/2012 A cubic term was added to the S(Q) and F(Q) data renormalization, and the constant+linear+quadratic+cubic term was added to g(r) renormalization. This can only be used, if a 1 is specified in the *.dat file after the maximum index of used data points to make it possible to use the old format files. RunParams, RMC_POT.cpp, ChiSquared.cpp, ExptsData.cpp, classes1.h, classes2.h
21/06/2012 The possibility to use RMC++ for the simulation of spherical sample without periodic boundary condition was included, which can be useful for the calculation of nanoparticles. Use the _NO_PERIODIC compiler option for compilation. RMC_POT.cpp, RunParams.cpp, DataMat.cpp, History.cpp, CalcData.cpp, chiSquared.cpp, Move.cpp, makemove.cpp, SimpleCfg.cpp, classes1.h, classes2.h, alter.h, Move.h and the linux Makefile
28/06/2012 The possibility to calculate the displacement of the atoms due to atomic vibrations by convoluting the histogram with a Gaussian function has been included. Use the _VIBR_AMP compiler option for compilation. RMC_POT.cpp, altern.h, classes1.h, classes2.h, Threads.h,.RunParams.cpp, PPCFSet.cpp, History.cpp, HistoSet.cpp, CalaPart.cpp, DataMat.cpp, Threads.cpp, and the linux Makefile
05/07/2012 En error was corrected, which occurred only if the program was compiled with the _POTENTIAL option on, and potential based chi2 was separately evaluated from the normal chi2, and average coordination number constraint was used during the run . If the move was rejected because of the increase of the potential, and in this move the average coordination number changed, then the previous average coordination number was not copied back, so the update of the average coordination number was incorrect. RMC_POT.cpp
28/08/2012 An error was corrected which occured during the histogram update, if local invariance was used with more than one moved atom and/or swaps. HistoSet.cpp
03/09/2012 Some modification was made to avoid innecessary error message, if during the run the chi2 of the leading series went down to zero. RMC_POT.cpp, ChiSquared.cpp
11/09/2012 The _AV_MOVE option was extended to save the moved distance of each atoms to the *.avm file RMC_POT.cpp, classes1.h, global.h, SimpleCfg.cpp
26/10/2012 1.3.0 The average coordination number constraint was changed a bit for _NO_PERIODIC. If EXAFS is used for one component system,  the data reading form the *.dat file would stop, this was fixed. HistoSet.cpp, RunParams.cpp, ExptsData.cpp, AvCoordConst.cpp, classes1.h, Threads.h, Threads.cpp, CoordNumbConst.cpp, ChiSquared.cpp, PPCFSet.cpp
19/03/2013 If in case of _NO_PERIODIC _VIBR_AMP and/or EXAFS is used, than the ppcf calculation was wrong, this was amended. DataMat.cpp
22/03/2013 If in case of _NO_PERIODIC _VIBR_AMP the load histogram option was used, then hist_T was not loaded and recalculated, so the ppcf was wrong. RMC_POT.cpp, HistoSet.cpp
09/11/2013 1.3.1 Some errors were corrected for the old format output, only important in case of OLDFORMAT_OUT compiler option CalcData.cpp
25/02/2014 1.3.2 Formatting errors were corrected for the old format output, only important in case of OLDFORMAT_OUT compiler option CalcData.cpp
06/11/2014 The PrintStatus and Print Params was changed for local invariance RunParams.cpp, ChiSquared.cpp
14/05/2015 In some cases with the linux version using potential, the empty line seemed to contain the carriege return character for some reason, which was not handles and crashed the program during reading of the topolgy file. This was rectified. Topology.cpp
12/06/2015 1.4 The possibility to fit r*[g(r)-1] was inclused, which can be swithed on with the R_SWITCH_GR_MIN_1 compiler option RMC_POT.cpp,ExptsData.cpp, CalcPart.cpp, CalcData.cpp, History.cpp, altern.h
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