From 330c6057a5ee856d3acfd8dee9206d589ac70f1e Mon Sep 17 00:00:00 2001 From: =?utf8?q?Vedran=20Mileti=C4=87?= Date: Thu, 5 Nov 2015 10:32:18 +0100 Subject: [PATCH] Document gmx_repl_ex struct This patch adds descriptions to fields of gmx_repl_ex struct used in replica exchange code. Change-Id: I68fccd4d121ab3cf747ea5c61630728d74597260 --- src/programs/mdrun/repl_ex.cpp | 34 +++++++++++++++++----------------- 1 file changed, 17 insertions(+), 17 deletions(-) diff --git a/src/programs/mdrun/repl_ex.cpp b/src/programs/mdrun/repl_ex.cpp index 586dc6d8c1..8eeeebeef6 100644 --- a/src/programs/mdrun/repl_ex.cpp +++ b/src/programs/mdrun/repl_ex.cpp @@ -69,23 +69,23 @@ const char *erename[ereNR] = { "temperature", "lambda", "end_single_marker", "te typedef struct gmx_repl_ex { - int repl; - int nrepl; - real temp; - int type; - real **q; - gmx_bool bNPT; - real *pres; - int *ind; - int *allswaps; - int nst; - int nex; - int seed; - int nattempt[2]; - real *prob_sum; - int **nmoves; - int *nexchange; - gmx_rng_t rng; + int repl; /* replica ID */ + int nrepl; /* total number of replica */ + real temp; /* temperature */ + int type; /* replica exchange type from ere enum */ + real **q; /* quantity, e.g. temperature or lambda; first index is ere, second index is replica ID */ + gmx_bool bNPT; /* use constant pressure and temperature */ + real *pres; /* replica pressures */ + int *ind; /* replica indices */ + int *allswaps; /* used for keeping track of all the replica swaps */ + int nst; /* replica exchange interval (number of steps) */ + int nex; /* number of exchanges per interval */ + int seed; /* random seed */ + int nattempt[2]; /* number of even and odd replica change attempts */ + real *prob_sum; /* sum of probabilities */ + int **nmoves; /* number of moves between replicas i and j */ + int *nexchange; /* i-th element of the array is the number of exchanges between replica i-1 and i */ + gmx_rng_t rng; /* random number generator */ /* these are helper arrays for replica exchange; allocated here so they don't have to be allocated each time */ -- 2.11.4.GIT