(c318361d) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+10 −2

Original line number	Diff line number	Diff line
		@@ -31,6 +31,8 @@

		using namespace LAMMPS_NS;

		enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};

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

		ComputeTempAsphere::ComputeTempAsphere(LAMMPS lmp, int narg, char *arg) :
		@@ -159,7 +161,10 @@ double ComputeTempAsphere::compute_scalar()
		invoked_scalar = update->ntimestep;

		if (tempbias) {
		if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
		if (!(tbias->invoked_flag & INVOKED_SCALAR)) {
		tbias->compute_scalar();
		tbias->invoked_flag \|= INVOKED_SCALAR;
		}
		tbias->remove_bias_all();
		}

		@@ -216,7 +221,10 @@ void ComputeTempAsphere::compute_vector()
		invoked_vector = update->ntimestep;

		if (tempbias) {
		if (tbias->invoked_vector != update->ntimestep) tbias->compute_vector();
		if (!(tbias->invoked_flag & INVOKED_VECTOR)) {
		tbias->compute_vector();
		tbias->invoked_flag \|= INVOKED_VECTOR;
		}
		tbias->remove_bias_all();
		}

src/compute.cpp

+7 −2

Original line number	Diff line number	Diff line
		@@ -64,7 +64,6 @@ Compute::Compute(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		pressatomflag = peatomflag = 0;
		tempbias = 0;

		id_pre = NULL;
		timeflag = 0;
		comm_forward = comm_reverse = 0;

		@@ -87,7 +86,6 @@ Compute::~Compute()
		{
		delete [] id;
		delete [] style;
		delete [] id_pre;

		memory->sfree(tlist);
		}
		@@ -129,6 +127,13 @@ void Compute::reset_extra_dof()
		extra_dof = domain->dimension;
		}

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

		void Compute::reset_extra_compute(char *)
		{
		error->all("Compute does not allow an extra compute to be reset");
		}

		/* ----------------------------------------------------------------------
		add ntimestep to list of timesteps the compute will be called on
		do not add if already in list

src/compute.h

+3 −3

Original line number	Diff line number	Diff line
		@@ -47,14 +47,12 @@ class Compute : protected Pointers {

		int tempbias; // 0/1 if Compute temp includes self/extra bias

		char *id_pre; // ID of pre-compute the Compute may store

		int timeflag; // 1 if Compute stores list of timesteps it's called on
		int ntime; // # of entries in time list
		int maxtime; // max # of entries time list can hold
		int *tlist; // time list of steps the Compute is called on

		int invoked_flag; // 1 if invoked or accessed this step, 0 if not
		int invoked_flag; // non-zero if invoked or accessed this step, 0 if not
		int invoked_scalar; // last timestep on which compute_scalar() was invoked
		int invoked_vector; // ditto for compute_vector()
		int invoked_peratom; // ditto for compute_peratom()
		@@ -86,6 +84,8 @@ class Compute : protected Pointers {
		virtual void restore_bias(int, double *) {}
		virtual void restore_bias_all() {}

		virtual void reset_extra_compute(char *);

		void addstep(int);
		int matchstep(int);
		void clearstep();

src/compute_pressure.cpp

+24 −8

Original line number	Diff line number	Diff line
		@@ -31,6 +31,8 @@

		using namespace LAMMPS_NS;

		enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};

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

		ComputePressure::ComputePressure(LAMMPS lmp, int narg, char *arg) :
		@@ -50,10 +52,10 @@ ComputePressure::ComputePressure(LAMMPS lmp, int narg, char *arg) :
		// insure it is valid for temperature computation

		int n = strlen(arg[3]) + 1;
		id_pre = new char[n];
		strcpy(id_pre,arg[3]);
		id_temp = new char[n];
		strcpy(id_temp,arg[3]);

		int icompute = modify->find_compute(id_pre);
		int icompute = modify->find_compute(id_temp);
		if (icompute < 0) error->all("Could not find compute pressure temp ID");
		if (modify->compute[icompute]->tempflag == 0)
		error->all("Compute pressure temp ID does not compute temperature");
		@@ -98,6 +100,7 @@ ComputePressure::ComputePressure(LAMMPS lmp, int narg, char *arg) :

		ComputePressure::~ComputePressure()
		{
		delete [] id_temp;
		delete [] vector;
		delete [] vptr;
		}
		@@ -113,7 +116,7 @@ void ComputePressure::init()
		// set temperature compute, must be done in init()
		// fixes could have changed or compute_modify could have changed it

		int icompute = modify->find_compute(id_pre);
		int icompute = modify->find_compute(id_temp);
		if (icompute < 0) error->all("Could not find compute pressure temp ID");
		temperature = modify->compute[icompute];

		@@ -169,9 +172,10 @@ double ComputePressure::compute_scalar()

		double t;
		if (keflag) {
		if (temperature->invoked_scalar == update->ntimestep)
		t = temperature->scalar;
		else t = temperature->compute_scalar();
		if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
		t = temperature->compute_scalar();
		temperature->invoked_flag \|= INVOKED_SCALAR;
		} else t = temperature->scalar;
		}

		if (dimension == 3) {
		@@ -210,8 +214,10 @@ void ComputePressure::compute_vector()

		double *ke_tensor;
		if (keflag) {
		if (temperature->invoked_vector != update->ntimestep)
		if (!(temperature->invoked_flag & INVOKED_VECTOR)) {
		temperature->compute_vector();
		temperature->invoked_flag \|= INVOKED_VECTOR;
		}
		ke_tensor = temperature->vector;
		}

		@@ -269,3 +275,13 @@ void ComputePressure::virial_compute(int n, int ndiag)
		if (force->pair && force->pair->tail_flag)
		for (i = 0; i < ndiag; i++) virial[i] += force->pair->ptail * inv_volume;
		}

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

		void ComputePressure::reset_extra_compute(char *id_new)
		{
		delete [] id_temp;
		int n = strlen(id_new) + 1;
		id_temp = new char[n];
		strcpy(id_temp,id_new);
		}

src/compute_pressure.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -25,6 +25,7 @@ class ComputePressure : public Compute {
		void init();
		double compute_scalar();
		void compute_vector();
		void reset_extra_compute(char *);

		private:
		double boltz,nktv2p,inv_volume;
		@@ -32,6 +33,7 @@ class ComputePressure : public Compute {
		double **vptr;
		double *kspace_virial;
		Compute *temperature;
		char *id_temp;
		double virial[6];
		int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
		int fixflag,kspaceflag;

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