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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-03-27 13:41:29 +00:00
parent 7ba8d96ddb
commit d72fcf5acc
25 changed files with 148 additions and 124 deletions
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24
src/CLASS2/pair_lj_class2.cpp
View File

@ -37,18 +37,20 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
PairLJClass2::~PairLJClass2()
{
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
memory->destroy(cut);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}
}

6
src/CLASS2/pair_lj_class2.h
View File

@ -29,9 +29,9 @@ class PairLJClass2 : public Pair {
PairLJClass2(class LAMMPS *);
virtual ~PairLJClass2();
virtual void compute(int, int);
void settings(int, char **);
virtual void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
@ -46,7 +46,7 @@ class PairLJClass2 : public Pair {
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
void allocate();
virtual void allocate();
};
}

30
src/CLASS2/pair_lj_class2_coul_cut.cpp
View File

@ -38,21 +38,23 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)
PairLJClass2CoulCut::~PairLJClass2CoulCut()
{
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(cut_coul);
memory->destroy(cut_coulsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(cut_coul);
memory->destroy(cut_coulsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}
}

8
src/CLASS2/pair_lj_class2_coul_cut.h
View File

@ -29,10 +29,10 @@ class PairLJClass2CoulCut : public Pair {
PairLJClass2CoulCut(class LAMMPS *);
virtual ~PairLJClass2CoulCut();
virtual void compute(int, int);
void settings(int, char **);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
virtual void init_style();
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
@ -48,7 +48,7 @@ class PairLJClass2CoulCut : public Pair {
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
void allocate();
virtual void allocate();
};
}

26
src/CLASS2/pair_lj_class2_coul_long.cpp
View File

@ -50,19 +50,21 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)
PairLJClass2CoulLong::~PairLJClass2CoulLong()
{
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}
}

8
src/CLASS2/pair_lj_class2_coul_long.h
View File

@ -29,10 +29,10 @@ class PairLJClass2CoulLong : public Pair {
PairLJClass2CoulLong(class LAMMPS *);
virtual ~PairLJClass2CoulLong();
virtual void compute(int, int);
void settings(int, char **);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
virtual void init_style();
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
@ -50,7 +50,7 @@ class PairLJClass2CoulLong : public Pair {
double **lj1,**lj2,**lj3,**lj4,**offset;
double g_ewald;
void allocate();
virtual void allocate();
};
}

4
src/KOKKOS/pair_kokkos.h
View File

@ -621,7 +621,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable
EV_FLOAT ev;
(void) fpair;
(void) list;
printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i available %i",NEIGHFLAG,PairStyle::EnabledNeighFlags);
printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i available %i \n",NEIGHFLAG,PairStyle::EnabledNeighFlags);
return ev;
}
@ -630,7 +630,7 @@ EV_FLOAT pair_compute_fullcluster (PairStyle* fpair, typename Kokkos::Impl::enab
EV_FLOAT ev;
(void) fpair;
(void) list;
printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i available %i",FULLCLUSTER,PairStyle::EnabledNeighFlags);
printf("ERROR: calling pair_compute with invalid neighbor list style: requested %i available %i \n",FULLCLUSTER,PairStyle::EnabledNeighFlags);
return ev;
}

28
src/KSPACE/pair_buck_coul_long.cpp
View File

@ -50,21 +50,23 @@ PairBuckCoulLong::PairBuckCoulLong(LAMMPS *lmp) : Pair(lmp)
PairBuckCoulLong::~PairBuckCoulLong()
{
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(a);
memory->destroy(rho);
memory->destroy(c);
memory->destroy(rhoinv);
memory->destroy(buck1);
memory->destroy(buck2);
memory->destroy(offset);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(a);
memory->destroy(rho);
memory->destroy(c);
memory->destroy(rhoinv);
memory->destroy(buck1);
memory->destroy(buck2);
memory->destroy(offset);
}
if (ftable) free_tables();
}
if (ftable) free_tables();
}
/* ---------------------------------------------------------------------- */

2
src/KSPACE/pair_buck_coul_long.h
View File

@ -52,7 +52,7 @@ class PairBuckCoulLong : public Pair {
double *cut_respa;
double g_ewald;
void allocate();
virtual void allocate();
};
}

12
src/KSPACE/pair_coul_long.cpp
View File

@ -55,13 +55,15 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
PairCoulLong::~PairCoulLong()
{
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(scale);
memory->destroy(scale);
}
if (ftable) free_tables();
}
if (ftable) free_tables();
}
/* ---------------------------------------------------------------------- */

4
src/KSPACE/pair_coul_long.h
View File

@ -32,7 +32,7 @@ class PairCoulLong : public Pair {
virtual void settings(int, char **);
void coeff(int, char **);
virtual void init_style();
double init_one(int, int);
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
@ -46,7 +46,7 @@ class PairCoulLong : public Pair {
double g_ewald;
double **scale;
void allocate();
virtual void allocate();
};
}

36
src/KSPACE/pair_lj_charmm_coul_long.cpp
View File

@ -59,24 +59,27 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp)
PairLJCharmmCoulLong::~PairLJCharmmCoulLong()
{
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(eps14);
memory->destroy(sigma14);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(lj14_1);
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(eps14);
memory->destroy(sigma14);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(lj14_1);
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
memory->destroy(offset);
}
if (ftable) free_tables();
}
if (ftable) free_tables();
}
/* ---------------------------------------------------------------------- */
@ -643,6 +646,7 @@ void PairLJCharmmCoulLong::allocate()
memory->create(lj14_2,n+1,n+1,"pair:lj14_2");
memory->create(lj14_3,n+1,n+1,"pair:lj14_3");
memory->create(lj14_4,n+1,n+1,"pair:lj14_4");
memory->create(offset,n+1,n+1,"pair:offset");
}
/* ----------------------------------------------------------------------

8
src/KSPACE/pair_lj_charmm_coul_long.h
View File

@ -30,11 +30,11 @@ class PairLJCharmmCoulLong : public Pair {
virtual ~PairLJCharmmCoulLong();
virtual void compute(int, int);
void settings(int, char **);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
virtual void init_style();
void init_list(int, class NeighList *);
double init_one(int, int);
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
@ -61,7 +61,7 @@ class PairLJCharmmCoulLong : public Pair {
double *cut_respa;
double g_ewald;
void allocate();
virtual void allocate();
};
}

4
src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
View File

@ -43,7 +43,8 @@ PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)
PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
{
if (allocated) {
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -59,6 +60,7 @@ PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
}
}
}

8
src/MOLECULE/pair_lj_charmm_coul_charmm.h
View File

@ -29,10 +29,10 @@ class PairLJCharmmCoulCharmm : public Pair {
PairLJCharmmCoulCharmm(class LAMMPS *);
virtual ~PairLJCharmmCoulCharmm();
virtual void compute(int, int);
void settings(int, char **);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
virtual void init_style();
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
@ -51,7 +51,7 @@ class PairLJCharmmCoulCharmm : public Pair {
double **lj1,**lj2,**lj3,**lj4;
double **lj14_1,**lj14_2,**lj14_3,**lj14_4;
void allocate();
virtual void allocate();
};
}

2
src/pair_buck_coul_cut.cpp
View File

@ -42,7 +42,7 @@ PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp)
PairBuckCoulCut::~PairBuckCoulCut()
{
if (allocated) {
if (!copymode) {
memory->destroy(setflag);
memory->destroy(cutsq);

2
src/pair_buck_coul_cut.h
View File

@ -48,7 +48,7 @@ class PairBuckCoulCut : public Pair {
double **a,**rho,**c;
double **rhoinv,**buck1,**buck2,**offset;
void allocate();
virtual void allocate();
};
}

26
src/pair_lj_cut_coul_dsf.cpp
View File

@ -52,19 +52,21 @@ PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp)
PairLJCutCoulDSF::~PairLJCutCoulDSF()
{
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}
}

6
src/pair_lj_cut_coul_dsf.h
View File

@ -31,8 +31,8 @@ class PairLJCutCoulDSF : public Pair {
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
virtual void init_style();
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
@ -50,7 +50,7 @@ class PairLJCutCoulDSF : public Pair {
double alpha;
double f_shift,e_shift;
void allocate();
virtual void allocate();
};
}

4
src/pair_lj_expand.cpp
View File

@ -38,7 +38,8 @@ PairLJExpand::PairLJExpand(LAMMPS *lmp) : Pair(lmp)
PairLJExpand::~PairLJExpand()
{
if (allocated) {
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -51,6 +52,7 @@ PairLJExpand::~PairLJExpand()
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}
}

6
src/pair_lj_expand.h
View File

@ -30,9 +30,9 @@ class PairLJExpand : public Pair {
virtual ~PairLJExpand();
virtual void compute(int, int);
void settings(int, char **);
virtual void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
@ -48,7 +48,7 @@ class PairLJExpand : public Pair {
double **epsilon,**sigma,**shift;
double **lj1,**lj2,**lj3,**lj4,**offset;
void allocate();
virtual void allocate();
};
}

4
src/pair_lj_gromacs.cpp
View File

@ -41,7 +41,8 @@ PairLJGromacs::PairLJGromacs(LAMMPS *lmp) : Pair(lmp)
PairLJGromacs::~PairLJGromacs()
{
if (allocated) {
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -59,6 +60,7 @@ PairLJGromacs::~PairLJGromacs()
memory->destroy(ljsw3);
memory->destroy(ljsw4);
memory->destroy(ljsw5);
}
}
}

4
src/pair_lj_gromacs.h
View File

@ -31,7 +31,7 @@ class PairLJGromacs : public Pair {
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
@ -47,7 +47,7 @@ class PairLJGromacs : public Pair {
double **lj1,**lj2,**lj3,**lj4;
double **ljsw1,**ljsw2,**ljsw3,**ljsw4,**ljsw5;
void allocate();
virtual void allocate();
};
}

4
src/pair_lj_gromacs_coul_gromacs.cpp
View File

@ -41,7 +41,8 @@ PairLJGromacsCoulGromacs::PairLJGromacsCoulGromacs(LAMMPS *lmp) : Pair(lmp)
PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs()
{
if (allocated) {
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -56,6 +57,7 @@ PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs()
memory->destroy(ljsw3);
memory->destroy(ljsw4);
memory->destroy(ljsw5);
}
}
}

6
src/pair_lj_gromacs_coul_gromacs.h
View File

@ -31,8 +31,8 @@ class PairLJGromacsCoulGromacs : public Pair {
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
virtual void init_style();
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
@ -49,7 +49,7 @@ class PairLJGromacsCoulGromacs : public Pair {
double **ljsw1,**ljsw2,**ljsw3,**ljsw4,**ljsw5;
double coulsw1,coulsw2,coulsw3,coulsw4,coulsw5;
void allocate();
virtual void allocate();
};
}