Merge pull request #1516 from gtribello/master (1452d3d2) · Commits · 郑智淋 / lammps

src/USER-PLUMED/fix_plumed.cpp

+5 −0

Original line number	Diff line number	Diff line
		@@ -34,6 +34,7 @@
		#include "modify.h"
		#include "pair.h"
		#include "utils.h"
		#include "timer.h"

		#include "plumed/wrapper/Plumed.h"

		@@ -406,6 +407,8 @@ void FixPlumed::post_force(int /* vflag */)

		// pass all pointers to plumed:
		p->cmd("setStep",&step);
		int plumedStopCondition=0;
		p->cmd("setStopFlag",&plumedStopCondition);
		p->cmd("setPositions",&atom->x[0][0]);
		p->cmd("setBox",&box[0][0]);
		p->cmd("setForces",&atom->f[0][0]);
		@@ -478,6 +481,8 @@ void FixPlumed::post_force(int /* vflag */)
		// do the real calculation:
		p->cmd("performCalc");

		if(plumedStopCondition) timer->force_timeout();

		// retransform virial to lammps representation and assign it to this
		// fix's virial. If the energy is biased, Plumed is giving back the full
		// virial and therefore we have to subtract the initial virial i.e. virial_lmp.