(05c027fc) · Commits · 郑智淋 / lammps

src/dump_custom.cpp

+7 −1

Original line number	Diff line number	Diff line
		@@ -43,7 +43,7 @@ enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
		OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
		TQX,TQY,TQZ,
		COMPUTE,FIX,VARIABLE,INAME,DNAME};
		enum{LT,LE,GT,GE,EQ,NEQ};
		enum{LT,LE,GT,GE,EQ,NEQ,XOR};
		enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCFG

		#define INVOKED_PERATOM 8
		@@ -947,6 +947,11 @@ int DumpCustom::count()
		} else if (thresh_op[ithresh] == NEQ) {
		for (i = 0; i < nlocal; i++, ptr += nstride)
		if (choose[i] && *ptr == value) choose[i] = 0;
		} else if (thresh_op[ithresh] == XOR) {
		for (i = 0; i < nlocal; i++, ptr += nstride)
		if (choose[i] && (*ptr == 0.0 && value == 0.0) \|\|
		(*ptr != 0.0 && value != 0.0))
		choose[i] = 0;
		}
		}
		}
		@@ -1835,6 +1840,7 @@ int DumpCustom::modify_param(int narg, char **arg)
		else if (strcmp(arg[2],">=") == 0) thresh_op[nthresh] = GE;
		else if (strcmp(arg[2],"==") == 0) thresh_op[nthresh] = EQ;
		else if (strcmp(arg[2],"!=") == 0) thresh_op[nthresh] = NEQ;
		else if (strcmp(arg[2],"\|^") == 0) thresh_op[nthresh] = XOR;
		else error->all(FLERR,"Invalid dump_modify threshold operator");

		// set threshold value