update temp and press compute creation in temperature and similar fixes
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@ -13,6 +13,7 @@
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#include "fix_npt_sphere.h"
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#include <cstring>
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#include <string>
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#include "modify.h"
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#include "error.h"
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@ -34,35 +35,23 @@ FixNPTSphere::FixNPTSphere(LAMMPS *lmp, int narg, char **arg) :
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// compute group = all since pressure is always global (group all)
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// and thus its KE/temperature contribution should use group all
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int n = strlen(id) + 6;
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id_temp = new char[n];
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strcpy(id_temp,id);
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strcat(id_temp,"_temp");
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std::string tcmd = id + std::string("_temp");
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id_temp = new char[tcmd.size()+1];
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strcpy(id_temp,tcmd.c_str());
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char **newarg = new char*[3];
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newarg[0] = id_temp;
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newarg[1] = (char *) "all";
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newarg[2] = (char *) "temp/sphere";
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modify->add_compute(3,newarg);
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delete [] newarg;
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tcmd += " all temp/sphere";
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modify->add_compute(tcmd);
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tcomputeflag = 1;
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// create a new compute pressure style
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// id = fix-ID + press, compute group = all
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// pass id_temp as 4th arg to pressure constructor
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n = strlen(id) + 7;
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id_press = new char[n];
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strcpy(id_press,id);
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strcat(id_press,"_press");
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std::string pcmd = id + std::string("_press");
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id_press = new char[pcmd.size()+1];
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strcpy(id_press,pcmd.c_str());
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newarg = new char*[4];
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newarg[0] = id_press;
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newarg[1] = (char *) "all";
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newarg[2] = (char *) "pressure";
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newarg[3] = id_temp;
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modify->add_compute(4,newarg);
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delete [] newarg;
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pcmd += " all pressure " + std::string(id_temp);
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modify->add_compute(pcmd);
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pcomputeflag = 1;
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}
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