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addition of extract & reinit methods in improper.h

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This commit is contained in:
Evangelos Voyiatzis
2025-02-06 15:31:04 +02:00
committed by GitHub
parent c10219da9e
commit 95797d643b
1 changed files with 5 additions and 0 deletions
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src/improper.h
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@ -37,6 +37,9 @@ class Improper : protected Pointers {
// CENTROID_AVAIL = different and implemented
// CENTROID_NOTAVAIL = different, not yet implemented
int reinitflag; // 0 if not compatible with fix adapt
// extract() method may still need to be added
int symmatoms[4]; // symmetry atom(s) of improper style
// value of 0: interchangable atoms
// value of 1: central atom
@ -67,6 +70,8 @@ class Improper : protected Pointers {
du = 0.0;
du2 = 0.0;
}
virtual void *extract(const char *, int &) { return nullptr; }
void reinit();
protected:
int suffix_flag; // suffix compatibility flag