From 95797d643b91d99f543bb5c04cf22df7dd3afffb Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 6 Feb 2025 15:31:04 +0200 Subject: [PATCH] addition of extract & reinit methods in improper.h --- src/improper.h | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/improper.h b/src/improper.h index f65ba3bdbc..0f539bdece 100644 --- a/src/improper.h +++ b/src/improper.h @@ -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