equilibrium angle must be converted to radians in angle style table (96e51d11) · Commits · 郑智淋 / lammps

src/MOLECULE/angle_table.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -500,7 +500,7 @@ void AngleTable::param_extract(Table tb, char line)
		{
		tb->ninput = 0;
		tb->fpflag = 0;
		tb->theta0 = 180.0;
		tb->theta0 = MY_PI;

		char *word = strtok(line," \t\n\r\f");
		while (word) {
		@@ -517,7 +517,7 @@ void AngleTable::param_extract(Table tb, char line)
		tb->fphi = (180.0/MY_PI)(180.0/MY_PI);
		} else if (strcmp(word,"EQ") == 0) {
		word = strtok(NULL," \t\n\r\f");
		tb->theta0 = atof(word);
		tb->theta0 = atof(word)/180.0*MY_PI;
		} else {
		error->one(FLERR,"Invalid keyword in angle table parameters");
		}