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Adding support for non-arithmetic mixing to charmm and updating docs and

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restart2data
This commit is contained in:
W. Michael Brown
2011-01-06 18:02:09 -05:00
parent 3f295e5eb5
commit 9d654ca91c
13 changed files with 95 additions and 44 deletions
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tools/restart2data.cpp
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@ -1627,6 +1627,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
} else if ((strcmp(style,"lj/charmm/coul/charmm") == 0) ||
(strcmp(style,"lj/charmm/coul/charmm/implicit") == 0) ||
(strcmp(style,"lj/charmm/coul/long") == 0) ||
(strcmp(style,"lj/charmm/coul/long/gpu") == 0) ||
(strcmp(style,"lj/charmm/coul/long/opt") == 0)) {
if (strcmp(style,"lj/charmm/coul/charmm") == 0) {
@ -1644,6 +1645,7 @@ void pair(FILE *fp, Data &data, char *style, int flag)
int offset_flag = read_int(fp);
int mix_flag = read_int(fp);
} else if ((strcmp(style,"lj/charmm/coul/long") == 0) ||
(strcmp(style,"lj/charmm/coul/long/gpu") == 0) ||
(strcmp(style,"lj/charmm/coul/long/opt") == 0)) {
double cut_lj_inner = read_double(fp);
double cut_lj = read_double(fp);