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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@907 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-09-27 23:25:52 +00:00
parent 36268e9814
commit 36fbdf7502
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20
doc/Section_modify.html
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@ -147,7 +147,7 @@ atoms.
<P>Here is a brief description of methods you define in your new derived
class. See atom.h for details.
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >grow</TD><TD > re-allocate atom arrays to longer lengths</TD></TR>
<TR><TD >copy</TD><TD > copy info for one atom to another atom's array locations</TD></TR>
<TR><TD >pack_comm</TD><TD > store an atom's info in a buffer communicated every timestep</TD></TR>
@ -187,7 +187,7 @@ commands.
bond class. See bond.h, angle.h, dihedral.h, and improper.h for
details.
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >compute</TD><TD > compute the molecular interactions</TD></TR>
<TR><TD >coeff</TD><TD > set coefficients for one bond type</TD></TR>
<TR><TD >equilibrium_distance</TD><TD > length of bond, used by SHAKE</TD></TR>
@ -212,7 +212,7 @@ per-atom kinetic energy.
<P>Here is a brief description of methods you define in your new derived
class. See compute.h for details.
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >compute_scalar</TD><TD > compute a scalar quantity</TD></TR>
<TR><TD >compute_vector</TD><TD > compute a vector of quantities</TD></TR>
<TR><TD >compute_peratom</TD><TD > compute one or more quantities per atom</TD></TR>
@ -239,7 +239,7 @@ DumpCustom class contained in the dump_custom.cpp file.
<P>Here is a brief description of methods you define in your new derived
class. See dump.h for details.
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >write_header</TD><TD > write the header section of a snapshot of atoms</TD></TR>
<TR><TD >count</TD><TD > count the number of lines a processor will output</TD></TR>
<TR><TD >pack</TD><TD > pack a proc's output data into a buffer</TD></TR>
@ -277,7 +277,7 @@ implement.
<P>Here is a brief description of methods you can define in your new
derived class. See fix.h for details.
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >setmask</TD><TD > determines when the fix is called during the timestep</TD></TR>
<TR><TD >init</TD><TD > initialization before a run</TD></TR>
<TR><TD >setup</TD><TD > called immediately before the 1st timestep</TD></TR>
@ -348,7 +348,7 @@ operations it wishes on LAMMPS data structures.
</P>
<P>The single method your new class must define is as follows:
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >command</TD><TD > operations performed by the new command
</TD></TR></TABLE></DIV>
@ -368,7 +368,7 @@ styles can be created to add new K-space options to LAMMPS.
<P>Here is a brief description of methods you define in your new derived
class. See kspace.h for details.
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >init</TD><TD > initialize the calculation before a run</TD></TR>
<TR><TD >setup</TD><TD > computation before the 1st timestep of a run</TD></TR>
<TR><TD >compute</TD><TD > every-timestep computation</TD></TR>
@ -388,7 +388,7 @@ LAMMPS.
<P>Here is a brief description of methods you define in your new derived
class. See min.h for details.
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >init</TD><TD > initialize the minimization before a run</TD></TR>
<TR><TD >run</TD><TD > perform the minimization</TD></TR>
<TR><TD >memory_usage</TD><TD > tally of memory usage
@ -409,7 +409,7 @@ includes some optional methods to enable its use with rRESPA.
</P>
<P>Here is a brief description of the class methods in pair.h:
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >compute</TD><TD > workhorse routine that computes pairwise interactions</TD></TR>
<TR><TD >settings</TD><TD > reads the input script line with arguments you define</TD></TR>
<TR><TD >coeff</TD><TD > set coefficients for one i,j type pair</TD></TR>
@ -437,7 +437,7 @@ styles can be created to add new region shapes to LAMMPS.
<P>Here is a brief description of methods you define in your new derived
class. See region.h for details.
</P>
<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
<DIV ALIGN=center><TABLE BORDER=1 >
<TR><TD >match</TD><TD > determine whether a point is in the region
</TD></TR></TABLE></DIV>