Merge pull request #760 from akohlmey/info-coeffs (9e413bf5) · Commits · 郑智淋 / lammps

doc/src/info.txt

+6 −1

Original line number	Diff line number	Diff line
		@@ -12,7 +12,7 @@ info command :h3

		info args :pre

		args = one or more of the following keywords: {out}, {all}, {system}, {memory}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {styles}, {time}, or {configuration}
		args = one or more of the following keywords: {out}, {all}, {system}, {memory}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {coeffs}, {styles}, {time}, or {configuration}
		{out} values = {screen}, {log}, {append} filename, {overwrite} filename
		{styles} values = {all}, {angle}, {atom}, {bond}, {compute}, {command}, {dump}, {dihedral}, {fix}, {improper}, {integrate}, {kspace}, {minimize}, {pair}, {region} :ul

		@@ -81,6 +81,11 @@ The {variables} category prints a list of all currently defined
		variables, their names, styles, definition and last computed value, if
		available.

		The {coeffs} category prints a list for each defined force style
		(pair, bond, angle, dihedral, improper) indicating which of the
		corresponding coefficients have been set. This can be very helpful
		to debug error messages like "All pair coeffs are not set".

		The {styles} category prints the list of styles available in the
		current LAMMPS binary. It supports one of the following options
		to control which category of styles is printed out:

src/info.cpp

+85 −14

Original line number	Diff line number	Diff line
		@@ -28,6 +28,10 @@
		#include "force.h"
		#include "pair.h"
		#include "pair_hybrid.h"
		#include "bond.h"
		#include "angle.h"
		#include "dihedral.h"
		#include "improper.h"
		#include "group.h"
		#include "input.h"
		#include "modify.h"
		@@ -75,20 +79,21 @@ enum {COMPUTES=1<<0,
		VARIABLES=1<<8,
		SYSTEM=1<<9,
		COMM=1<<10,
		ATOM_STYLES=1<<11,
		INTEGRATE_STYLES=1<<12,
		MINIMIZE_STYLES=1<<13,
		PAIR_STYLES=1<<14,
		BOND_STYLES=1<<15,
		ANGLE_STYLES=1<<16,
		DIHEDRAL_STYLES=1<<17,
		IMPROPER_STYLES=1<<18,
		KSPACE_STYLES=1<<19,
		FIX_STYLES=1<<20,
		COMPUTE_STYLES=1<<21,
		REGION_STYLES=1<<22,
		DUMP_STYLES=1<<23,
		COMMAND_STYLES=1<<24,
		COEFFS=1<<11,
		ATOM_STYLES=1<<12,
		INTEGRATE_STYLES=1<<13,
		MINIMIZE_STYLES=1<<14,
		PAIR_STYLES=1<<15,
		BOND_STYLES=1<<16,
		ANGLE_STYLES=1<<17,
		DIHEDRAL_STYLES=1<<18,
		IMPROPER_STYLES=1<<19,
		KSPACE_STYLES=1<<20,
		FIX_STYLES=1<<21,
		COMPUTE_STYLES=1<<22,
		REGION_STYLES=1<<23,
		DUMP_STYLES=1<<24,
		COMMAND_STYLES=1<<25,
		ALL=~0};

		static const int STYLES = ATOM_STYLES \| INTEGRATE_STYLES \| MINIMIZE_STYLES
		@@ -183,6 +188,9 @@ void Info::command(int narg, char **arg)
		} else if (strncmp(arg[idx],"system",3) == 0) {
		flags \|= SYSTEM;
		++idx;
		} else if (strncmp(arg[idx],"coeffs",3) == 0) {
		flags \|= COEFFS;
		++idx;
		} else if (strncmp(arg[idx],"styles",3) == 0) {
		if (idx+1 < narg) {
		++idx;
		@@ -440,6 +448,69 @@ void Info::command(int narg, char **arg)
		}
		}

		if (domain->box_exist && (flags & COEFFS)) {
		Pair *pair=force->pair;

		fprintf(out,"\nCoeff information:\n");
		if (pair) {
		fprintf(out,"Pair Coeffs:\n");
		for (int i=1; i <= atom->ntypes; ++i)
		for (int j=i; j <= atom->ntypes; ++j) {
		fprintf(out,"%3d %3d :",i,j);
		if (pair->allocated && pair->setflag[i][j]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		}
		if (force->bond) {
		Bond *bond=force->bond;

		if (bond) {
		fprintf(out,"Bond Coeffs:\n");
		for (int i=1; i <= atom->nbondtypes; ++i) {
		fprintf(out,"%3d :",i);
		if (bond->allocated && bond->setflag[i]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		}
		}
		if (force->angle) {
		Angle *angle=force->angle;

		if (angle) {
		fprintf(out,"Angle Coeffs:\n");
		for (int i=1; i <= atom->nangletypes; ++i) {
		fprintf(out,"%3d :",i);
		if (angle->allocated && angle->setflag[i]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		}
		}
		if (force->dihedral) {
		Dihedral *dihedral=force->dihedral;

		if (dihedral) {
		fprintf(out,"Dihedral Coeffs:\n");
		for (int i=1; i <= atom->ndihedraltypes; ++i) {
		fprintf(out,"%3d :",i);
		if (dihedral->allocated && dihedral->setflag[i]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		}
		}
		if (force->improper) {
		Improper *b=force->improper;

		if (b) {
		fprintf(out,"Improper Coeffs:\n");
		for (int i=1; i <= atom->nimpropertypes; ++i) {
		fprintf(out,"%3d :",i);
		if (b->allocated && b->setflag[i]) fputs(" is set\n",out);
		else fputs (" is not set\n",out);
		}
		}
		}
		}

		if (flags & GROUPS) {
		int ngroup = group->ngroup;
		char **names = group->names;

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