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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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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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10
src/fix_npt.cpp
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@ -274,14 +274,14 @@ void FixNPT::init()
// set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix npt does not exist");
if (icompute < 0) error->all("Temperature ID for fix npt does not exist");
temperature = modify->compute[icompute];
if (temperature->tempbias) which = BIAS;
else which = NOBIAS;
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Press ID for fix npt does not exist");
if (icompute < 0) error->all("Pressure ID for fix npt does not exist");
pressure = modify->compute[icompute];
// set timesteps and frequencies
@ -949,15 +949,15 @@ int FixNPT::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 fix modify 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("Pressure ID for fix modify does not exist");