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Patch of Dihedral class2

This commit is contained in:
lucienPan 2019-11-08 17:17:01 -05:00
parent cb30ab7556
commit 59b5ef8fb0
1 changed files with 34 additions and 36 deletions
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70
src/CLASS2/dihedral_class2.cpp
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@ -2,12 +2,10 @@
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
@ -27,6 +25,7 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -840,45 +839,45 @@ void DihedralClass2::read_restart(FILE *fp)
allocate();
if (comm->me == 0) {
fread(&k1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&k2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&k3[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&phi1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&phi2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&phi3[1],sizeof(double),atom->ndihedraltypes,fp);
utils::sfread(FLERR,&k1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&k2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&k3[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&phi1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&phi2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&phi3[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
fread(&mbt_f1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&mbt_f2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&mbt_f3[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&mbt_r0[1],sizeof(double),atom->ndihedraltypes,fp);
utils::sfread(FLERR,&mbt_f1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&mbt_f2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&mbt_f3[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&mbt_r0[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
fread(&ebt_f1_1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&ebt_f2_1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&ebt_f3_1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&ebt_r0_1[1],sizeof(double),atom->ndihedraltypes,fp);
utils::sfread(FLERR,&ebt_f1_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&ebt_f2_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&ebt_f3_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&ebt_r0_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
fread(&ebt_f1_2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&ebt_f2_2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&ebt_f3_2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&ebt_r0_2[1],sizeof(double),atom->ndihedraltypes,fp);
utils::sfread(FLERR,&ebt_f1_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&ebt_f2_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&ebt_f3_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&ebt_r0_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
fread(&at_f1_1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&at_f2_1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&at_f3_1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&at_theta0_1[1],sizeof(double),atom->ndihedraltypes,fp);
utils::sfread(FLERR,&at_f1_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&at_f2_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&at_f3_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&at_theta0_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
fread(&at_f1_2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&at_f2_2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&at_f3_2[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&at_theta0_2[1],sizeof(double),atom->ndihedraltypes,fp);
utils::sfread(FLERR,&at_f1_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&at_f2_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&at_f3_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&at_theta0_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
fread(&aat_k[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&aat_theta0_1[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&aat_theta0_2[1],sizeof(double),atom->ndihedraltypes,fp);
utils::sfread(FLERR,&aat_k[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&aat_theta0_1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&aat_theta0_2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
fread(&bb13t_k[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&bb13t_r10[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&bb13t_r30[1],sizeof(double),atom->ndihedraltypes,fp);
utils::sfread(FLERR,&bb13t_k[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&bb13t_r10[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
utils::sfread(FLERR,&bb13t_r30[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error);
}
MPI_Bcast(&k1[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
@ -962,5 +961,4 @@ void DihedralClass2::write_data(FILE *fp)
at_f1_1[i],at_f2_1[i],at_f3_1[i],
at_f1_2[i],at_f2_2[i],at_f3_2[i],
at_theta0_1[i]*180.0/MY_PI,at_theta0_2[i]*180.0/MY_PI);
}
}