git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14325 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/Section_python.txt

@@ -303,10 +303,19 @@ incomplete and I had trouble with their installation.  It's not clear
 if some of the packages are still being actively developed and
 supported.
 
-The one I recommend, since I have successfully used it with LAMMPS, is
-Pypar.  Pypar requires the ubiquitous "Numpy
-package"_http://numpy.scipy.org be installed in your Python.  After
-launching python, type
+The packages Pypar and mpi4py have both been successfully tested with
+LAMMPS.  Both are widely used.  Pypar is simpler and easy to set up
+and use, but supports only a subset of MPI.  Mpi4py is more
+MPI-feature complete, but also a bit more complex to use.  As of
+version 2.0.0, mpi4py is the only python MPI wrapper that allows
+passing a custom MPI communicator to the LAMMPS constructor, which
+means one can easily run one or more LAMMPS instances on subsets of
+the total MPI ranks.
+
+:line
+
+Pypar requires the ubiquitous "Numpy package"_http://numpy.scipy.org
+be installed in your Python.  After launching Python, type
 
 import numpy :pre
 
@@ -361,6 +370,51 @@ the right one.
 
 :line
 
+To install mpi4py (version mpi4py-2.0.0 as of Oct 2015), unpack it
+and from its main directory, type
+
+python setup.py build
+sudo python setup.py install :pre
+
+Again, the "sudo" is only needed if required to copy mpi4py files into
+your Python distribution's site-packages directory. To install with
+user privilege into the user local directory type
+
+python setup.py install --user
+
+If you have successully installed mpi4py, you should be able to run
+Python and type
+
+from mpi4py import MPI :pre
+
+without error.  You should also be able to run python in parallel
+on a simple test script
+
+% mpirun -np 4 python test.py :pre
+
+where test.py contains the lines
+
+from mpi4py import MPI
+comm = MPI.COMM_WORLD
+print "Proc %d out of %d procs" % (comm.Get_rank(),comm.Get_size()) :pre
+
+and see one line of output for each processor you run on.
+
+IMPORTANT NOTE: To use mpi4py and LAMMPS in parallel from Python, you
+must insure both are using the same version of MPI.  If you only have
+one MPI installed on your system, this is not an issue, but it can be
+if you have multiple MPIs.  Your LAMMPS build is explicit about which
+MPI it is using, since you specify the details in your lo-level
+src/MAKE/Makefile.foo file.  Mpi4py uses the "mpicc" command to find
+information about the MPI it uses to build against.  And it tries to
+load "libmpi.so" from the LD_LIBRARY_PATH.  This may or may not find
+the MPI library that LAMMPS is using.  If you have problems running
+both mpi4py and LAMMPS together, this is an issue you may need to
+address, e.g. by moving other MPI installations so that mpi4py finds
+the right one.
+
+:line
+
 11.6 Testing the Python-LAMMPS interface :link(py_6),h4
 
 To test if LAMMPS is callable from Python, launch Python interactively
@@ -491,10 +545,11 @@ correspond one-to-one with calls you can make to the LAMMPS library
 from a C++ or C or Fortran program.
 
 lmp = lammps()           # create a LAMMPS object using the default liblammps.so library
-lmp = lammps(ptr=lmpptr) # ditto, but use lmpptr as previously created LAMMPS object
-lmp = lammps("g++")      # create a LAMMPS object using the liblammps_g++.so library
-lmp = lammps("",list)    # ditto, with command-line args, e.g. list = \["-echo","screen"\]
-lmp = lammps("g++",list) :pre
+                         4 optional args are allowed: name, cmdargs, ptr, comm
+lmp = lammps(ptr=lmpptr) # use lmpptr as previously created LAMMPS object
+lmp = lammps(comm=split) # create a LAMMPS object with a custom communicator. Requires mpi4py 2.0.0 or later
+lmp = lammps(name="g++")   # create a LAMMPS object using the liblammps_g++.so library
+lmp = lammps(name="g++",cmdargs=list)    # add LAMMPS command-line args, e.g. list = \["-echo","screen"\] :pre
 
 lmp.close()              # destroy a LAMMPS object :pre
 

doc/doc2/Eqs/.log

@@ -1,30 +0,0 @@
-This is TeX, Version 3.14159 (Web2C 7.4.5) (format=latex 2008.11.14)  27 AUG 2011 15:16
-**pair_sph_tait
-(/usr/share/texmf/tex/latex/tools/.tex
-LaTeX2e <2001/06/01>
-Babel <v3.7h> and hyphenation patterns for american, french, german, ngerman, n
-ohyphenation, loaded.
-File ignored)
-*
-(Please type a command or say `\end')
-*x
-
-! LaTeX Error: Missing \begin{document}.
-
-See the LaTeX manual or LaTeX Companion for explanation.
-Type  H <return>  for immediate help.
- ...                                              
-                                                  
-<*> x
-     
-? x
- 
-Here is how much of TeX's memory you used:
- 6 strings out of 95847
- 257 string characters out of 1195947
- 44507 words of memory out of 1000001
- 3034 multiletter control sequences out of 10000+50000
- 3640 words of font info for 14 fonts, out of 500000 for 1000
- 14 hyphenation exceptions out of 1000
- 5i,0n,4p,93b,14s stack positions out of 1500i,500n,5000p,200000b,5000s
-No pages of output.

doc/doc2/Eqs/angle_charmm.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$ 
-  E = K (\theta - \theta_0)^2 + K_{UB} (r - r_{UB})^2 
-$$
-
-\end{document}

doc/doc2/Eqs/angle_class2.tex

@@ -1,12 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-\begin{eqnarray*}
-  E & = & E_a + E_{bb} + E_{ba} \\
-  E_a & = & K_2 (\theta - \theta_0)^2 + K_3 (\theta - \theta_0)^3 + K_4 (\theta - \theta_0)^4 \\
-  E_{bb} & = & M (r_{ij} - r_1) (r_{jk} - r_2) \\
-  E_{ba} & = & N_1 (r_{ij} - r_1) (\theta - \theta_0) + N_2 (r_{jk} - r_2) (\theta - \theta_0)
-\end{eqnarray*}
-
-\end{document}

doc/doc2/Eqs/angle_cosine.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-  E = K [1 + \cos(\theta)] 
-$$
-
-\end{document}

doc/doc2/Eqs/angle_cosine_delta.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-  E = K [1 - \cos(\theta - \theta_0)]
-$$
-
-\end{document}

doc/doc2/Eqs/angle_cosine_periodic.tex

@@ -1,9 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$
-E=C\left[ 1-B(-1)^ncos\left( n\theta\right) \right]  
-$$
-
-\end{document}

doc/doc2/Eqs/angle_cosine_shift.tex

@@ -1,9 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$
-E=-\frac{Umin}{2} \left[ 1+Cos(\theta-\theta_0) \right]
-$$
-
-\end{document}

doc/doc2/Eqs/angle_cosine_shift_exp.tex

@@ -1,13 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$
-E=-U_{min} 
-\frac{e^{-a U(\theta,\theta_0)}-1}{e^a-1}
-\quad\mbox{with}\quad
-U(\theta,\theta_0)
-=-0.5 \left(1+\cos(\theta-\theta_0) \right)
-$$
-
-\end{document}

doc/doc2/Eqs/angle_cosine_squared.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-  E = K [\cos(\theta) - \cos(\theta_0)]^2 
-$$
-
-\end{document}

doc/doc2/Eqs/angle_dipole_gamma.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   \cos\gamma = \frac{\vec{\mu_j}\bullet\vec{r_{ij}}}{\mu_j\,r_{ij}}
-$$
-
-\end{document}

doc/doc2/Eqs/angle_dipole_potential.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   E = K (\cos\gamma - \cos\gamma_0)^2 
-$$
-
-\end{document}

doc/doc2/Eqs/angle_dipole_torque.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-\vec{T_j} = \frac{2K(\cos\gamma - \cos\gamma_0)}{\mu_j\,r_{ij}}\,
-           \vec{r_{ij}} \times \vec{\mu_j}
-$$
-\end{document}

doc/doc2/Eqs/angle_fourier.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   E = K [C_0 + C_1 \cos ( \theta) + C_2 \cos( 2 \theta) ] 
-$$
-
-\end{document}

doc/doc2/Eqs/angle_fourier_simple.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   E = K [ 1.0 + c \cos ( n \theta) ] 
-$$
-
-\end{document}

doc/doc2/Eqs/angle_harmonic.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-  E = K (\theta - \theta_0)^2 
-$$
-
-\end{document}

doc/doc2/Eqs/angle_quartic.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-  E = K_2 (\theta - \theta_0)^2 + K_3 (\theta - \theta_0)^3 + K_4 (\theta - \theta_0)^4
-$$
-
-\end{document}

doc/doc2/Eqs/bond_class2.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   E = K_2 (r - r_0)^2 + K_3 (r - r_0)^3 + K_4 (r - r_0)^4 
-$$
-
-\end{document}

doc/doc2/Eqs/bond_fene.tex

@@ -1,11 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$ 
-  E = -0.5 K R_0^2  \ln \left[ 1 - \left(\frac{r}{R_0}\right)^2\right] +
-  4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - 
-    \left(\frac{\sigma}{r}\right)^6 \right] + \epsilon
-$$
-
-\end{document}

doc/doc2/Eqs/bond_fene_expand.tex

@@ -1,13 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$ 
-  E = -0.5 K R_0^2
-  \ln \left[1 -\left( \frac{\left(r - \Delta\right)}{R_0}\right)^2 \right] + 
-  4 \epsilon \left[ \left(\frac{\sigma}{\left(r - 
-      \Delta\right)}\right)^{12} - \left(\frac{\sigma}{\left(r - 
-      \Delta\right)}\right)^6 \right] + \epsilon
-$$
-
-\end{document}

doc/doc2/Eqs/bond_harmonic.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   E = K (r - r_0)^2 
-$$
-
-\end{document}

doc/doc2/Eqs/bond_harmonic_shift.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   E = \frac{Umin}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right] 
-$$
-
-\end{document}

doc/doc2/Eqs/bond_harmonic_shift_cut.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   E = \frac{Umin}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right] 
-$$
-
-\end{document}

doc/doc2/Eqs/bond_morse.tex

@@ -1,10 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-%   E = D \left[ 1 - \exp \left( -\alpha (r - r_0) \right) \right]^2 
-   E = D \left[ 1 - e^{-\alpha (r - r_0)} \right]^2 
-$$
-
-\end{document}

doc/doc2/Eqs/bond_nonlinear.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-  E = \frac{\epsilon (r - r_0)^2}{ [ \lambda^2 - (r - r_0)^2 ]}
-$$
-
-\end{document}

doc/doc2/Eqs/bond_quartic.tex

@@ -1,11 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$ 
-  E = K (r - R_c)^ 2 (r - R_c - B_1) (r - R_c - B_2) + U_0 +
-  4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - 
-    \left(\frac{\sigma}{r}\right)^6 \right] + \epsilon
-$$
-
-\end{document}

doc/doc2/Eqs/box.tex

@@ -1,14 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-\begin{eqnarray*}
-a &=& {\rm lx} \\
-b^2 &=&  {\rm ly}^2 +  {\rm xy}^2 \\
-c^2 &=&  {\rm lz}^2 +  {\rm xz}^2 +  {\rm yz}^2 \\
-\cos{\alpha} &=& \frac{{\rm xy}*{\rm xz} + {\rm ly}*{\rm yz}}{b*c} \\
-\cos{\beta} &=& \frac{\rm xz}{c} \\
-\cos{\gamma} &=& \frac{\rm xy}{b} \\
-\end{eqnarray*}
-
-\end{document}

doc/doc2/Eqs/box_inverse.tex

@@ -1,14 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-\begin{eqnarray*}
-{\rm lx} &=& a \\
-{\rm xy} &=& b \cos{\gamma}  \\
-{\rm xz} &=& c \cos{\beta}\\
-{\rm ly}^2 &=&   b^2 - {\rm xy}^2 \\
-{\rm yz} &=& \frac{b*c \cos{\alpha} - {\rm xy}*{\rm xz}}{\rm ly} \\
-{\rm lz}^2 &=&  c^2 - {\rm xz}^2 - {\rm yz}^2 \\
-\end{eqnarray*}
-
-\end{document}

doc/doc2/Eqs/centro_symmetry.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-
-\begin{document}
-
-$$
-   CS = \sum_{i = 1}^{N/2} | \vec{R}_i + \vec{R}_{i+N/2} |^2
-$$
-
-\end{document}

doc/doc2/Eqs/cna_cutoff1.tex

@@ -1,14 +0,0 @@
-\documentclass[12pt,article]{article}
-
-\usepackage{indentfirst}
-\usepackage{amsmath}
-
-\begin{document}
-
-\begin{eqnarray*}
-  r_{c}^{fcc} & = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
-  r_{c}^{bcc} & = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
-  r_{c}^{hcp} & = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
-\end{eqnarray*}
-
-\end{document}

doc/doc2/Eqs/cna_cutoff2.tex

@@ -1,12 +0,0 @@
-\documentclass[12pt,article]{article}
-
-\usepackage{indentfirst}
-\usepackage{amsmath}
-
-\begin{document}
-
-$$
-  Rc + Rs > 2*{\rm cutoff}
-$$
-
-\end{document}

doc/doc2/Eqs/compute_fep_bar.tex

@@ -1,7 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-\[ \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /kT \right]} \right>_0 = \left< \frac{1}{1 + \exp\left[\left(U_0 - U_1 + \Delta_0^1A \right) /kT \right]} \right>_1 \]
-
-\end{document}

doc/doc2/Eqs/compute_fep_fdti.tex

@@ -1,10 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-\[ \Delta_0^1 A = \int_{\lambda=0}^{\lambda=1} \left( \frac{\partial
-    A(\lambda)}{\partial\lambda} \right)_\lambda \mathrm{d}\lambda
-\approx \sum_{i=0}^{n-1} w_i \frac{A(\lambda_{i} + \delta) -
-  A(\lambda_i)}{\delta} \]
-
-\end{document}

doc/doc2/Eqs/compute_fep_fep.tex

@@ -1,9 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-\[ \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A =
-- kT \sum_{i=0}^{n-1} \ln \left< \exp \left( - \frac{U(\lambda_{i+1}) -
-      U(\lambda_i)}{kT} \right) \right>_{\lambda_i} \]
-
-\end{document}

doc/doc2/Eqs/compute_fep_lambda.tex

@@ -1,10 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-\begin{eqnarray*}
-  \lambda = 0 \quad\Rightarrow\quad U = U_{\mathrm{bg}} + U_0 \\
-  \lambda = 1 \quad\Rightarrow\quad U = U_{\mathrm{bg}} + U_1 
-\end{eqnarray*}
-
-\end{document}

doc/doc2/Eqs/compute_fep_ti.tex

@@ -1,10 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-\[ \Delta_0^1 A = \int_{\lambda=0}^{\lambda=1} \left< \frac{\partial
-    U(\lambda)}{\partial\lambda} \right>_\lambda \mathrm{d}\lambda
-\approx \sum_{i=0}^{n-1} w_i \left< \frac{U(\lambda_{i} + \delta) -
-    U(\lambda_i)}{\delta} \right>_{\lambda_i} \]
-
-\end{document}

doc/doc2/Eqs/compute_fep_u.tex

@@ -1,7 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-\[  U(\lambda) = U_{\mathrm{bg}} + U_1(\lambda) + U_0(\lambda) \]
-
-\end{document}

doc/doc2/Eqs/compute_fep_vol.tex

@@ -1,9 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-\[ \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( -
-    \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right)
-\right>_{\lambda_i}}{\left< V \right>_{\lambda_i}} \]
-
-\end{document}

doc/doc2/Eqs/compute_gyration.tex

@@ -1,9 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$
- {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2
-$$
-
-\end{document}

doc/doc2/Eqs/compute_msd_nongauss.tex

@@ -1,9 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$
- NGP(t) = 3<(r(t)-r(0))^4>/(5<(r(t)-r(0))^2>^2) - 1
-$$
-
-\end{document}

doc/doc2/Eqs/compute_saed1.tex

@@ -1,10 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$ 
-  I=\frac{F^{*}F}{N}
-$$
-
-\end{document}
-

doc/doc2/Eqs/compute_saed2.tex

@@ -1,9 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$ 
-  F(\mathbf{k})=\sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j)
-$$
-\end{document}
-

doc/doc2/Eqs/compute_saed3.tex

@@ -1,10 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$ 
-  f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{5}
-a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )
-$$
-\end{document}
-

doc/doc2/Eqs/compute_sna_atom1.tex

@@ -1,11 +0,0 @@
-\documentclass[24pt]{article}
-
-\pagestyle{empty}
-
-\begin{document}
-
-\begin{eqnarray*}
-\theta_0 = {\tt rfac0} \frac{r-r_{min0}}{R_{ii'}-r_{min0}} \pi
-\end{eqnarray*}
-
-\end{document}

doc/doc2/Eqs/compute_sna_atom2.tex

@@ -1,11 +0,0 @@
-\documentclass[24pt]{article}
-
-\pagestyle{empty}
-
-\begin{document}
-
-\begin{eqnarray*}
-u^j_{m,m'} = U^j_{m,m'}(0,0,0) + \sum_{r_{ii'} < R_{ii'}}{f_c(r_{ii'}) w_{i'} U^j_{m,m'}(\theta_0,\theta,\phi)} 
-\end{eqnarray*}
-
-\end{document}

doc/doc2/Eqs/compute_sna_atom3.tex

@@ -1,16 +0,0 @@
-\documentclass[24pt]{article}
-
-\pagestyle{empty}
-
-\begin{document}
-
-\newcommand{\hcoeff}[9]{H\!\!{\tiny\begin{array}{l}#1 #2 #3 \\ #4 #5 #6 \\ #7 #8 #9 \end{array}}}
-
-\begin{equation}
-B_{j_1,j_2,j}  = \\
-\sum_{m_1,m'_1=-j_1}^{j_1}\sum_{m_2,m'_2=-j_2}^{j_2}\sum_{m,m'=-j}^{j} (u^j_{m,m'})^*
-\hcoeff{j}{m}{m'}{j_1}{\!m_1}{\!m'_1}{j_2}{m_2}{m'_2}
-u^{j_1}_{m_1,m'_1} u^{j_2}_{m_2,m'_2}
-\end{equation}
-
-\end{document}

doc/doc2/Eqs/compute_sna_atom4.tex

@@ -1,14 +0,0 @@
-\documentclass[24pt]{article}
-
-\pagestyle{empty}
-
-\begin{document}
-
-\begin{eqnarray*}
-\label{eqn:f_c}
-f_c(r)  & = & \frac{1}{2}(\cos(\pi \frac{r-r_{min0}}{R_{ii'}-r_{min0}}) + 1), r \leq R_{ii'} \\
-& = & 0,  r > R_{ii'}
-\end{eqnarray*}
-
-
-\end{document}

doc/doc2/Eqs/compute_sna_atom5.tex

@@ -1,12 +0,0 @@
-\documentclass[24pt]{article}
-
-\pagestyle{empty}
-
-\begin{document}
-
-
-\begin{equation}
-- \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}  }}{\partial {\bf r}_i}
-\end{equation}
-
-\end{document}

doc/doc2/Eqs/compute_sna_atom6.tex

@@ -1,12 +0,0 @@
-\documentclass[24pt]{article}
-
-\pagestyle{empty}
-
-\begin{document}
-
-
-\begin{eqnarray*}
-- {\bf r}_i \otimes \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}}}{\partial {\bf r}_i}
-\end{eqnarray*}
-
-\end{document}

doc/doc2/Eqs/compute_xrd1.tex

@@ -1,10 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$ 
-  I=Lp(\theta)\frac{F^{*}F}{N}
-$$
-
-\end{document}
-

doc/doc2/Eqs/compute_xrd2.tex

@@ -1,9 +0,0 @@
-\documentstyle[12pt]{article}
-
-\begin{document}
-
-$$ 
-  F(\mathbf{k})=\sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j)
-$$
-\end{document}
-