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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-10-20 00:11:49 +00:00
parent 55b951bed0
commit f90ce18f3d
83 changed files with 293 additions and 271 deletions
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10
src/thermo.cpp
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@ -36,10 +36,12 @@
#include "kspace.h"
#include "output.h"
#include "timer.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
// customize a new keyword by adding to this list:
@ -147,8 +149,6 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
format_float_user = NULL;
format_int_user = NULL;
format_bigint_user = NULL;
PI = 4.0*atan(1.0);
}
/* ---------------------------------------------------------------------- */
@ -1894,7 +1894,7 @@ void Thermo::compute_cellalpha()
double* h = domain->h;
double cosalpha = (h[5]*h[4]+h[1]*h[3])/
sqrt((h[1]*h[1]+h[5]*h[5])*(h[2]*h[2]+h[3]*h[3]+h[4]*h[4]));
dvalue = acos(cosalpha)*180.0/PI;
dvalue = acos(cosalpha)*180.0/MY_PI;
}
}
@ -1910,7 +1910,7 @@ void Thermo::compute_cellbeta()
double* h = domain->h;
double cosbeta = h[4]/sqrt(h[2]*h[2]+h[3]*h[3]+h[4]*h[4]);
dvalue = acos(cosbeta)*180.0/PI;
dvalue = acos(cosbeta)*180.0/MY_PI;
}
}
@ -1926,6 +1926,6 @@ void Thermo::compute_cellgamma()
double* h = domain->h;
double cosgamma = h[5]/sqrt(h[1]*h[1]+h[5]*h[5]);
dvalue = acos(cosgamma)*180.0/PI;
dvalue = acos(cosgamma)*180.0/MY_PI;
}
}