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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1124 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-11-02 22:01:18 +00:00
parent 11bc33feb8
commit 5dd9bf8caa
1 changed files with 10 additions and 14 deletions
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24
src/thermo.cpp
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@ -907,8 +907,6 @@ int Thermo::evaluate_keyword(char *word, double *answer)
// check if Compute pointers exist for keywords that need them
// error if thermo style does not use the Compute
// all energy-related keywords require PE, even if they don't call it
// this is b/c Verlet::eflag is triggered by compute_pe invocation schedule
if (strcmp(word,"temp") == 0 || strcmp(word,"press") == 0 ||
strcmp(word,"ke") == 0 || strcmp(word,"etotal") == 0 ||
@ -916,32 +914,27 @@ int Thermo::evaluate_keyword(char *word, double *answer)
strcmp(word,"pzz") == 0 || strcmp(word,"pxy") == 0 ||
strcmp(word,"pxz") == 0 || strcmp(word,"pyz") == 0)
if (!temperature)
error->all("Variable uses compute via thermo keyword unused by thermo");
error->all("Variable uses compute via thermo keyword that thermo does not");
if (strcmp(word,"press") == 0 ||
strcmp(word,"pxx") == 0 || strcmp(word,"pyy") == 0 ||
strcmp(word,"pzz") == 0 || strcmp(word,"pxy") == 0 ||
strcmp(word,"pxz") == 0 || strcmp(word,"pyz") == 0)
if (!pressure)
error->all("Variable uses compute via thermo keyword unused by thermo");
error->all("Variable uses compute via thermo keyword that thermo does not");
if (strcmp(word,"pe") == 0 || strcmp(word,"etotal") == 0 ||
strcmp(word,"enthalpy") == 0 || strcmp(word,"evdwl") == 0 ||
strcmp(word,"ecoul") == 0 || strcmp(word,"epair") == 0 ||
strcmp(word,"ebond") == 0 || strcmp(word,"eangle") == 0 ||
strcmp(word,"edihed") == 0 || strcmp(word,"eimp") == 0 ||
strcmp(word,"emol") == 0 || strcmp(word,"elong") == 0 ||
strcmp(word,"etail") == 0)
strcmp(word,"enthalpy") == 0)
if (!pe)
error->all("Variable uses compute via thermo keyword unused by thermo");
error->all("Variable uses compute via thermo keyword that thermo does not");
if (strcmp(word,"drot") == 0)
if (!rotate_dipole)
error->all("Variable uses compute via thermo keyword unused by thermo");
error->all("Variable uses compute via thermo keyword that thermo does not");
if (strcmp(word,"grot") == 0)
if (!rotate_gran)
error->all("Variable uses compute via thermo keyword unused by thermo");
error->all("Variable uses compute via thermo keyword that thermo does not");
// set compute_pe invocation flag for keywords that use energy
// but don't call compute_pe explicitly
@ -950,8 +943,11 @@ int Thermo::evaluate_keyword(char *word, double *answer)
strcmp(word,"epair") == 0 || strcmp(word,"ebond") == 0 ||
strcmp(word,"eangle") == 0 || strcmp(word,"edihed") == 0 ||
strcmp(word,"eimp") == 0 || strcmp(word,"emol") == 0 ||
strcmp(word,"elong") == 0 || strcmp(word,"etail") == 0)
strcmp(word,"elong") == 0 || strcmp(word,"etail") == 0) {
if (!pe)
error->all("Variable uses compute via thermo keyword that thermo does not");
pe->invoked = 1;
}
// toggle thermoflag off/on
// so individual compute routines know they are not being called from