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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7399 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -25,16 +25,6 @@ using namespace LAMMPS_NS;
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#define IQ 127773
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#define IR 2836
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#define IA1 1366
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#define IC1 150889
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#define IM1 714025
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#define IA2 8121
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#define IC2 28411
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#define IM2 134456
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#define IA3 7141
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#define IC3 54773
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#define IM3 259200
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/* ---------------------------------------------------------------------- */
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RanPark::RanPark(LAMMPS *lmp, int seed_init) : Pointers(lmp)
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@ -249,7 +249,7 @@ void Thermo::init()
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for (i = 0; i < nvariable; i++) {
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ivariable = input->variable->find(id_variable[i]);
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if (ivariable < 0)
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error->all(FLERR,"Could not find thermo custom variable name");
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error->all(FLERR,"Could not find thermo variable name");
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variables[i] = ivariable;
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}
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@ -295,7 +295,6 @@ void Thermo::compute(int flag)
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else normflag = normvalue;
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// invoke Compute methods needed for thermo keywords
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// which = 0 is global scalar, which = 1 is global vector
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for (i = 0; i < ncompute; i++)
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if (compute_which[i] == SCALAR) {
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@ -440,17 +439,20 @@ void Thermo::modify_params(int narg, char **arg)
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error->all(FLERR,"Thermo_modify temperature ID does not "
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"compute temperature");
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if (temperature->igroup != 0 && comm->me == 0)
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error->warning(FLERR,"Temperature for thermo pressure is not for group all");
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error->warning(FLERR,
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"Temperature for thermo pressure is not for group all");
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// reset id_temp of pressure to new temperature ID
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// either pressure currently being used by thermo or "thermo_press"
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if (index_press_scalar >= 0) {
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icompute = modify->find_compute(id_compute[index_press_scalar]);
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if (icompute < 0) error->all(FLERR,"Pressure ID for thermo does not exist");
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if (icompute < 0) error->all(FLERR,
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"Pressure ID for thermo does not exist");
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} else if (index_press_vector >= 0) {
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icompute = modify->find_compute(id_compute[index_press_vector]);
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if (icompute < 0) error->all(FLERR,"Pressure ID for thermo does not exist");
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if (icompute < 0) error->all(FLERR,
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"Pressure ID for thermo does not exist");
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} else icompute = modify->find_compute((char *) "thermo_press");
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modify->compute[icompute]->reset_extra_compute_fix(arg[iarg+1]);
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@ -476,7 +478,8 @@ void Thermo::modify_params(int narg, char **arg)
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}
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int icompute = modify->find_compute(arg[iarg+1]);
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if (icompute < 0) error->all(FLERR,"Could not find thermo_modify pressure ID");
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if (icompute < 0) error->all(FLERR,
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"Could not find thermo_modify pressure ID");
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pressure = modify->compute[icompute];
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if (pressure->pressflag == 0)
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@ -526,7 +529,8 @@ void Thermo::modify_params(int narg, char **arg)
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format_bigint_user = new char[n];
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char *ptr = strchr(format_int_user,'d');
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if (ptr == NULL)
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error->all(FLERR,"Thermo_modify int format does not contain d character");
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error->all(FLERR,
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"Thermo_modify int format does not contain d character");
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*ptr = '\0';
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sprintf(format_bigint_user,"%s%s%s",format_int_user,
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BIGINT_FORMAT,ptr+1);
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@ -85,7 +85,7 @@ class Thermo : protected Pointers {
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int ncompute; // # of Compute objects called by thermo
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char **id_compute; // their IDs
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int *compute_which; // 0/1 if should call scalar() or vector()
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int *compute_which; // 0/1/2 if should call scalar,vector,array
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class Compute **computes; // list of ptrs to the Compute objects
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int nfix; // # of Fix objects called by thermo
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