/towhee-7.0.1/Manual/projects/towhee/utils/analyse_histogram.html
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- <title>MCCCS Towhee (analyse_histogram)</title>
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- <div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS Towhee (analyse_histogram)</font></b>
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- <dt><b>Overview</b>
- <ul>
- This section explains the analyse_histogram utility program. This program is designed for use in conjunction with the towhee_histogram files and is
- used to analyze the histogram data generated by the grand canonical ensemble.
- </ul>
- </dt>
- <dt><b>Compiling</b>
- <ul>
- analyse_histogram.F is a stand alone utility program that may be compiled using the Utility Makefile
- <ul>
- <dt>cd /towheebase/Utils</dt>
- <dt>make analyse_histogram
- </ul>
- This will create the analyse_histogram executable which can then be run from the command line. In order to successfully run analyse_histogram,
- two sources of input are required. The first is an input file named 'input_analyse_histogram', which contains parameters that define what analysis
- you would like to perform. These parameters will be defined in the following section. The second input is the histogram files which are generated
- by performing simulations of the grand canonical ensemble in towhee (towhee_histogram).
- </ul>
- </dt>
- <dt><b>Features</b>
- <ul>
- Run the analyse_histogram utility routine by calling the routine from a directory that contains towhee_histogram output files from a MCCCS Towhee
- simulation run and a copy of the input_analyse_histogram which is setup so that your desired calculations will be performed. Below is a list of
- the calculations that analyse_histogram can perform and the representative file names that will contain the results.
- <ul>
- <li>histogram reweighting (lweight is .true.): this computes the weights for the histograms using the
- method of <a href="../references.html#ferrenberg_swendsen_1989">Ferrenberg and Swendsen 1989</a>
- The weights are output into a file called towhee_weights, which can be used as input in the lold option.
- Also, converge.dat, which contains the number of iterations and the deviation, is outputted during these
- calculations so that you can see how well the algorithm is converging.
- </li>
- <li>phase coexistence calculations (lphase is .true.): this computes the phase coexistence for binary
- mixtures using Newton's method. The phase coexistence data is output in 'phase_coex.dat.' The distribution
- of the number of each component <i>n</i> at each temperature <i>t</i> is output in a file called
- 'phasecomp<i>n</i>temp<i>t</i>.dat.'
- </li>
- <li>pvt calculations (lpvt is .true.): calculates ln <i>Z</i> vs. <i>n</i> (number of molecules) data so
- that the constant in 'pv/T = ln xi + constant' may be found. The ln<i>Z</i> and <i>n</i> data is
- output in a file called 'pvt.dat'. Also, the distribution of each component <i>n</i> at each temperature
- <i>t</i> is output in a file called 'pvtcomp<i>n</i>temp<i>t</i>.dat.'
- </li>
- </ul>
- </ul>
- </dt>
- <dt><b>Parameter explanations for input_analyse_histogram</b>
- <ul>
- <dt><a name="ncomp"><b>ncomp (integer)</b></a>
- <ul>
- <li> The number of components in the system (Note: only the weight calculation feature of this code has been tested for systems with more than
- 3 components)
- </li>
- </ul>
- </dt>
- <dt><a name="volume"><b> volume (double precision)</b></a>
- <ul>
- <li> The volume of the box in nm^3. (Note: these are the units it is output in the standard Towhee output at the end of a simulation.)</li>
- </ul>
- </dt>
- <dt><a name="lweight"><b> lweight (logical)</b></a>
- <ul>
- <li> .true. :weights for the histograms are computed and the following variable is read from this file.
- <ul>
- <dt><b> ndump (integer)</b>
- <ul>
- <li> The frequency that the iteration and weights are outputted during the iteration process </li>
- </ul>
- </dt>
- </ul>
- </li>
- <li> .false. if weights have alread been calculated for the histograms and do not want to recompute them </li>
- </ul>
- </dt>
- <dt> <a name="lphase"><b>lphase (logical)</b></a>
- <ul>
- <li> .true. : the phase coexistence is calculated and the following variables are read from a file named 'file_phase'. In this case you
- also need the following variables.
- <ul>
- <dt><a name="chempot1"><b>chempot1 (double precision)</b></a>
- <ul>
- <li> An initial guess for the chemical potential for component 1 </li>
- </ul>
- </dt>
- <dt><b>Number Entries (integer)</b>
- <ul>
- <li> The number of temperatures at which phase coexistence is to be calculated.</li>
- </ul>
- </dt>
- <hr></hr>
- <dt><font color="red">The following section is repeated once for each value of <b>Number Entries</b>.
- [Note: If <b> ncomp </b> = 1, then only entries for <b> Temperature </b>, <b> midpt </b> and <b> slope </b> are required.]</font>
- </dt>
- <dt><b>Temperature (double precision)</b>
- <ul>
- <li>The temperature in Kelvin.</li>
- </ul>
- </dt>
- <dt><b>midpt (double precision)</b>
- <ul>
- <li> A variable used to split the integratation used for the Newton's Method. </li>
- </ul>
- </dt>
- <dt><b>slope (double precision)</b>
- <ul>
- <li> The slope is used to split the peaks of the coexistence behavior correctly.
- An initial guess of 0.0 is okay, and if the phase data looks okay then it should be fine.
- </li>
- </ul>
- </dt>
- <dt><font color="red"> <i> If ncomp = 1 </i>, then this is the end of the section repeated once for each value of <b>Number of Entries</b>.
- <i>If ncomp = 2</i>, then each of the following values will also need to be included.</font>
- </dt>
- <dt><b>chempot2min (double precision)</b>
- <ul>
- <li> The minimum that the chemical potential of component 2 would be. </li>
- </ul>
- </dt>
- <dt><b>chempot2max (double precision)</b>
- <ul>
- <li> The maximum that the chemical potential of component 2 would be. </li>
- </ul>
- </dt>
- <dt><b>chempot2incr (double precision)</b>
- <ul>
- <li> The increment at which to investigate the range of chempot2min to chempot2max </li>
- </ul>
- </dt>
- <dt><font color="red"><i> If ncomp = 2 </i>, this is the end of the section repeated once for each value of <b>Number Entries</b></font></dt>
- <hr></hr>
- </ul>
- </li>
- <li> .false. : phase coexistence is not calculated </li>
- </ul>
- </dt>
- <dt> <a name="lpvt"><b> lpvt (logical) </b> </a>
- <ul>
- <li> .true. :pvt calculations are performed and the following variables are read from a file named 'file_pvt'. In this case you also need the
- following variables.
- <ul>
- <dt><b>Number of entries</b>
- <ul>
- <li> The number of entries at which pvt calculations are to be conducted, </li>
- </ul>
- </dt>
- <hr></hr>
- <dt><font color="red">The following section is repeated once for each value of <b>Number of entries</b></font></dt>
- <dt><b>Temperature (double precision)</b>
- <ul>
- <li> The temperature in Kelvin. </li>
- </ul>
- </dt>
- <dt><b>Chemical potential (double precision)</b>
- <ul>
- <li> The chemical potential of each component of the system is given one after another. </li>
- </ul>
- </dt>
- <dt><font color="red">End of the section that is repeated once for each value of <b>Number of entries</b></font></dt>
- <hr></hr>
- </ul>
- </li>
- <li> .false. if pvt calculations are not to be performed </li>
- </ul>
- </dt>
- <dt><a name="lold"><b>lold (logical)</b></a>
- <ul>
- <li> .true. if you are including histograms which have already had their weights determined once before. In that case the following variables
- must be listed in this file
- <ul>
- <dt><b> noldfiles (integer) </b>
- <ul>
- <li> The number of histograms that are included for which the weights have already been included. </li>
- </ul>
- </dt>
- <dt><b>file_old (character)</b>
- <ul>
- <li> The name of the data file of the old runs weights and other needed information. This is the same as the towhee_weights file which is
- ouputted during the weight calculation. So can just copy this file into a new file and use it. (<b> Note: </b> You must list the filename of
- the histogram for the low density reference state first.)
- </li>
- </ul>
- </dt>
- </ul>
- </li>
- <li> .false. if you have no histograms which already have had their weights determined </li>
- </ul>
- </dt>
- <dt><a name="lnew"><b>lnew (logical)</b></a>
- <ul>
- <li> .true. if you are including histograms which still need to have their weights determined. In that case the following variables must be listed
- in this file.
- <ul>
- <dt><b>nfiles (integer)</b>
- <ul>
- <li> The number of histograms that still need their weights to be determined. </li>
- </ul>
- </dt>
- <hr></hr>
- <dt><font color="red">The following section is repeated once for each value of <b>nfiles</b></font></dt>
- <dt><b>filename (character)</b>
- <ul>
- <li> The name of the file containing the histogram data (towhee_histogram) which is output by Towhee. (<b> Note: </b> If you do not have old
- histograms, you must list the filename of the histogram for the low density reference state first.)
- </li>
- </ul>
- </dt>
- <dt><b>number of entries (integer)</b>
- <ul>
- <li> The number of entries in the histogram data file. </li>
- </ul>
- </dt>
- <dt><font color="red">End of the section that is repeated once for each value of <b>nfiles</b></font></dt>
- <hr></hr>
- </ul>
- </li>
- <li> .false. if you are not including any histograms which still need to have their weights determined </li>
- </ul>
- </dt>
- </ul>
- </dt>
- <a href="utility_summary.html">Return to the Utility Summary page</a>
- <p> </p>
- </td>
- </tr>
- </table>
- <hr width="715" align="left">
- <i><font size="2">Send comments to:</font></i> <font size="2">
- <a href="mailto:marcus_martin@users.sourceforge.net">Marcus G. Martin</a><br><i>Last updated:</i>
- <!-- #BeginDate format:Am1 -->June 11, 2009<!-- #EndDate -->
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