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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9763 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-04-08 23:37:51 +00:00
parent 3fc7d1913d
commit 5563cb6124
2 changed files with 11 additions and 0 deletions
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10
src/USER-CG-CMM/angle_sdk.cpp
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@ -343,6 +343,16 @@ void AngleSDK::read_restart(FILE *fp)
for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void AngleSDK::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp,"%d %g %g\n",i,k[i],theta0[i]/MY_PI*180.0);
}
/* ---------------------------------------------------------------------- */
void AngleSDK::ev_tally13(int i, int j, int nlocal, int newton_bond,

1
src/USER-CG-CMM/angle_sdk.h
View File

@ -36,6 +36,7 @@ class AngleSDK : public Angle {
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
double single(int, int, int, int);
protected: