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simplify creation of computes in fix ipi and fix plumed

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This commit is contained in:
Axel Kohlmeyer
2021-10-01 14:32:19 -04:00
parent 05b368e1c6
commit 61c465c6f3
2 changed files with 6 additions and 36 deletions
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16
src/MISC/fix_ipi.cpp
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@ -200,22 +200,10 @@ FixIPI::FixIPI(LAMMPS *lmp, int narg, char **arg) :
hasdata = bsize = 0;
// creates a temperature compute for all atoms
char** newarg = new char*[3];
newarg[0] = (char *) "IPI_TEMP";
newarg[1] = (char *) "all";
newarg[2] = (char *) "temp";
modify->add_compute(3,newarg);
delete [] newarg;
modify->add_compute("IPI_TEMP all temp");
// creates a pressure compute to extract the virial
newarg = new char*[5];
newarg[0] = (char *) "IPI_PRESS";
newarg[1] = (char *) "all";
newarg[2] = (char *) "pressure";
newarg[3] = (char *) "IPI_TEMP";
newarg[4] = (char *) "virial";
modify->add_compute(5,newarg);
delete [] newarg;
modify->add_compute("IPI_PRESS all pressure IPI_TEMP virial");
// create instance of Irregular class
irregular = new Irregular(lmp);

26
src/PLUMED/fix_plumed.cpp
View File

@ -215,31 +215,13 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
// Define compute to calculate potential energy
id_pe = new char[8];
strcpy(id_pe,"plmd_pe");
char **newarg = new char*[3];
newarg[0] = id_pe;
newarg[1] = (char *) "all";
newarg[2] = (char *) "pe";
modify->add_compute(3,newarg);
delete [] newarg;
int ipe = modify->find_compute(id_pe);
c_pe = modify->compute[ipe];
id_pe = utils::strdup("plmd_pe");
c_pe = modify->add_compute(std::string(id_pe) + " all pe");
// Define compute to calculate pressure tensor
id_press = new char[11];
strcpy(id_press,"plmd_press");
newarg = new char*[5];
newarg[0] = id_press;
newarg[1] = (char *) "all";
newarg[2] = (char *) "pressure";
newarg[3] = (char *) "NULL";
newarg[4] = (char *) "virial";
modify->add_compute(5,newarg);
delete [] newarg;
int ipress = modify->find_compute(id_press);
c_press = modify->compute[ipress];
id_press = utils::strdup("plmd_press");
c_press = modify->add_compute(std::string(id_press) + " all pressure NULL virial");
for (int i = 0; i < modify->nfix; i++) {
const char * const check_style = modify->fix[i]->style;