(b0b1da13) · Commits · 郑智淋 / lammps

src/fix_ave_time.cpp

+30 −23

Original line number	Diff line number	Diff line
		@@ -92,6 +92,7 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :

		fp = NULL;
		ave = ONE;
		startstep = 0;

		// optional args

		@@ -120,6 +121,10 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :
		}
		iarg += 2;
		if (ave == WINDOW) iarg++;
		} else if (strcmp(arg[iarg],"start") == 0) {
		if (iarg+2 > narg) error->all("Illegal fix ave/time command");
		startstep = atoi(arg[iarg+1]);
		iarg += 2;
		} else error->all("Illegal fix ave/time command");
		}

		@@ -393,8 +398,9 @@ void FixAveTime::end_of_step()

		// if ave = ONE, only single Nfreq timestep value is needed
		// if ave = RUNNING, combine with all previous Nfreq timestep values
		// if ave = WINDOW, comine with nwindow most recent Nfreq timestep values
		// if ave = WINDOW, combine with nwindow most recent Nfreq timestep values

		if (update->ntimestep >= startstep) {
		if (ave == ONE) {
		for (i = 0; i < nvalues; i++) vector_total[i] = vector[i];
		norm = 1;
		@@ -418,6 +424,7 @@ void FixAveTime::end_of_step()
		if (window_limit) norm = nwindow;
		else norm = iwindow;
		}
		}

		// output result to file

+1 −1

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ class FixAveTime : public Fix {
		char **ids;
		FILE *fp;

		int ave,nwindow,nsum;
		int ave,nwindow,nsum,startstep;
		double *vector;

		int norm,iwindow,window_limit;