GromacsTopFile parses define value with one extra leading character #500
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peastman
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Jun 30, 2014
GromacsTopFile parses define value with one extra leading character
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When GromacsTopFile reads the
#definelines, the last character of the variable name got read into the value.For instance, the following line:
#define tor_ARG_N_CA_CB_CG_m1 0.0 0.0 1 ; PRM 2 3got read in as the following:
top._defines['tor_ARG_N_CA_CB_CG_m1'] = '1 0.0 0.0 1'.The leading
1is not part of the value. Simply shifting the parser by one character fixes the issue.