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move global settings in restart files for table styles to restart settings functions

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This commit is contained in:
Axel Kohlmeyer
2019-07-25 07:54:21 -04:00
parent b1a5444815
commit 5ca93e3651
8 changed files with 91 additions and 14 deletions
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25
src/MOLECULE/angle_table.cpp
View File

@ -278,8 +278,7 @@ double AngleTable::equilibrium_angle(int i)
void AngleTable::write_restart(FILE *fp)
{
fwrite(&tabstyle,sizeof(int),1,fp);
fwrite(&tablength,sizeof(int),1,fp);
write_restart_settings(fp);
}
/* ----------------------------------------------------------------------
@ -287,6 +286,26 @@ void AngleTable::write_restart(FILE *fp)
------------------------------------------------------------------------- */
void AngleTable::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void AngleTable::write_restart_settings(FILE *fp)
{
fwrite(&tabstyle,sizeof(int),1,fp);
fwrite(&tablength,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void AngleTable::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&tabstyle,sizeof(int),1,fp);
@ -294,8 +313,6 @@ void AngleTable::read_restart(FILE *fp)
}
MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
MPI_Bcast(&tablength,1,MPI_INT,0,world);
allocate();
}
/* ---------------------------------------------------------------------- */

2
src/MOLECULE/angle_table.h
View File

@ -35,6 +35,8 @@ class AngleTable : public Angle {
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, int, int, int);
protected:

25
src/MOLECULE/bond_table.cpp
View File

@ -222,8 +222,7 @@ double BondTable::equilibrium_distance(int i)
void BondTable::write_restart(FILE *fp)
{
fwrite(&tabstyle,sizeof(int),1,fp);
fwrite(&tablength,sizeof(int),1,fp);
write_restart_settings(fp);
}
/* ----------------------------------------------------------------------
@ -231,6 +230,26 @@ void BondTable::write_restart(FILE *fp)
------------------------------------------------------------------------- */
void BondTable::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void BondTable::write_restart_settings(FILE *fp)
{
fwrite(&tabstyle,sizeof(int),1,fp);
fwrite(&tablength,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void BondTable::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&tabstyle,sizeof(int),1,fp);
@ -238,8 +257,6 @@ void BondTable::read_restart(FILE *fp)
}
MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
MPI_Bcast(&tablength,1,MPI_INT,0,world);
allocate();
}
/* ---------------------------------------------------------------------- */

2
src/MOLECULE/bond_table.h
View File

@ -35,6 +35,8 @@ class BondTable : public Bond {
double equilibrium_distance(int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, double, int, int, double &);
protected:

26
src/USER-MISC/dihedral_table.cpp
View File

@ -1012,8 +1012,7 @@ void DihedralTable::coeff(int narg, char **arg)
void DihedralTable::write_restart(FILE *fp)
{
fwrite(&tabstyle,sizeof(int),1,fp);
fwrite(&tablength,sizeof(int),1,fp);
write_restart_settings(fp);
}
/* ----------------------------------------------------------------------
@ -1021,6 +1020,27 @@ void DihedralTable::write_restart(FILE *fp)
------------------------------------------------------------------------- */
void DihedralTable::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void DihedralTable::write_restart_settings(FILE *fp)
{
fwrite(&tabstyle,sizeof(int),1,fp);
fwrite(&tablength,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void DihedralTable::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&tabstyle,sizeof(int),1,fp);
@ -1029,8 +1049,6 @@ void DihedralTable::read_restart(FILE *fp)
MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
MPI_Bcast(&tablength,1,MPI_INT,0,world);
allocate();
}

2
src/USER-MISC/dihedral_table.h
View File

@ -36,6 +36,8 @@ class DihedralTable : public Dihedral {
void coeff(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int type, int i1, int i2, int i3, int i4);
protected:

21
src/USER-MISC/dihedral_table_cut.cpp
View File

@ -1003,8 +1003,7 @@ void DihedralTableCut::coeff(int narg, char **arg)
void DihedralTableCut::write_restart(FILE *fp)
{
fwrite(&tabstyle,sizeof(int),1,fp);
fwrite(&tablength,sizeof(int),1,fp);
write_restart_settings(fp);
}
/* ----------------------------------------------------------------------
@ -1013,8 +1012,26 @@ void DihedralTableCut::write_restart(FILE *fp)
void DihedralTableCut::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
}
/* ----------------------------------------------------------------------
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
void DihedralTableCut::write_restart_settings(FILE *fp)
{
fwrite(&tabstyle,sizeof(int),1,fp);
fwrite(&tablength,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
void DihedralTableCut::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&tabstyle,sizeof(int),1,fp);
fread(&tablength,sizeof(int),1,fp);

2
src/USER-MISC/dihedral_table_cut.h
View File

@ -33,6 +33,8 @@ class DihedralTableCut : public Dihedral {
void coeff(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
protected:
double *aat_k,*aat_theta0_1,*aat_theta0_2;