Merge pull request #1973 from evoyiatzis/ext-fix-adapt (fd44f800) · Commits · 郑智淋 / lammps

doc/src/fix_adapt.rst

+13 −5

Original line number	Diff line number	Diff line
		@@ -288,11 +288,19 @@ Currently bond does not support bond_style hybrid nor bond_style
		hybrid/overlay as bond styles. The only bonds that currently are
		working with fix_adapt are

		+---------------------------------+-------+------------+
		+------------------------------------+-------+------------+
		\| :doc:`class2 <bond_class2>` \| r0 \| type bonds \|
		+------------------------------------+-------+------------+
		\| :doc:`fene <bond_fene>` \| k, r0 \| type bonds \|
		+------------------------------------+-------+------------+
		\| :doc:`gromos <bond_gromos>` \| k, r0 \| type bonds \|
		+---------------------------------+-------+------------+
		+------------------------------------+-------+------------+
		\| :doc:`harmonic <bond_harmonic>` \| k,r0 \| type bonds \|
		+---------------------------------+-------+------------+
		+------------------------------------+-------+------------+
		\| :doc:`morse <bond_morse>` \| r0 \| type bonds \|
		+------------------------------------+-------+------------+
		\| :doc:`nonlinear <bond_nonlinear>` \| r0 \| type bonds \|
		+------------------------------------+-------+------------+

		----------

+10 −0

Original line number	Diff line number	Diff line
		@@ -15,6 +15,7 @@
		Contributing author: Eric Simon (Cray)
		------------------------------------------------------------------------- */

		#include <cstring>
		#include "bond_class2.h"
		#include <mpi.h>
		#include <cmath>
		@@ -220,3 +221,12 @@ double BondClass2::single(int type, double rsq, int /i/, int /j/, double &ff
		else fforce = 0.0;
		return (k2[type]dr2 + k3[type]dr3 + k4[type]*dr4);
		}

		/* ---------------------------------------------------------------------- */

		void BondClass2::extract( char str, int &dim )
		{
		dim = 1;
		if (strcmp(str,"r0")==0) return (void*) r0;
		return NULL;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -35,6 +35,7 @@ class BondClass2 : public Bond {
		virtual void read_restart(FILE *);
		void write_data(FILE *);
		double single(int, double, int, int, double &);
		virtual void extract(char , int &);

		protected:
		double r0,k2,k3,k4;

+11 −0

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "bond_fene.h"
		#include <mpi.h>
		#include <cmath>
		#include <cstring>
		#include "atom.h"
		#include "neighbor.h"
		#include "comm.h"
		@@ -272,3 +273,13 @@ double BondFENE::single(int type, double rsq, int /i/, int /j/,

		return eng;
		}

		/* ---------------------------------------------------------------------- */

		void BondFENE::extract( char str, int &dim )
		{
		dim = 1;
		if (strcmp(str,"kappa")==0) return (void*) k;
		if (strcmp(str,"r0")==0) return (void*) r0;
		return NULL;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@ class BondFENE : public Bond {
		void read_restart(FILE *);
		void write_data(FILE *);
		double single(int, double, int, int, double &);
		virtual void extract(char , int &);

		protected:
		double TWO_1_3;