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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2958 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-07-02 18:01:55 +00:00
parent cdd4c56296
commit 746690d402
22 changed files with 119 additions and 72 deletions
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16
src/fix_press_berendsen.cpp
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@ -248,7 +248,7 @@ void FixPressBerendsen::init()
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all("Temp ID for fix press/berendsen does not exist");
error->all("Temperature ID for fix press/berendsen does not exist");
temperature = modify->compute[icompute];
if (temperature->tempbias) which = BIAS;
@ -256,7 +256,7 @@ void FixPressBerendsen::init()
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all("Press ID for fix press/berendsen does not exist");
error->all("Pressure ID for fix press/berendsen does not exist");
pressure = modify->compute[icompute];
// Kspace setting
@ -430,19 +430,19 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for NPT is not for group all");
// reset id_temp of pressure to new temp ID
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all("Press ID for fix press/berendsen does not exist");
error->all("Pressure ID for fix press/berendsen does not exist");
modify->compute[icompute]->reset_extra_compute(id_temp);
return 2;
@ -459,11 +459,11 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
strcpy(id_press,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify press ID");
if (icompute < 0) error->all("Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
error->all("Fix_modify press ID does not compute pressure");
error->all("Fix_modify pressure ID does not compute pressure");
return 2;
}
return 0;