From b8535eb0d8e8fcb4b38f8efe0d0afde09f8586ca Mon Sep 17 00:00:00 2001 From: Bernd Doser Date: Wed, 24 Jun 2020 13:05:51 +0200 Subject: [PATCH] Fix #34: Pointless check of equality of residue points between index and pfr file --- src/gromacs/gmxana/gmx_fda_graph.cpp | 1 - src/gromacs/gmxana/gmx_fda_shortest_path.cpp | 1 - src/gromacs/gmxana/gmx_fda_view_stress.cpp | 1 - 3 files changed, 3 deletions(-) diff --git a/src/gromacs/gmxana/gmx_fda_graph.cpp b/src/gromacs/gmxana/gmx_fda_graph.cpp index 1fe199b666..3ceb606ef0 100644 --- a/src/gromacs/gmxana/gmx_fda_graph.cpp +++ b/src/gromacs/gmxana/gmx_fda_graph.cpp @@ -116,7 +116,6 @@ int gmx_fda_graph(int argc, char *argv[]) if (ftp2bSet(efNDX, NFILE, fnm)) { fprintf(stderr, "\nSelect group for residue model points:\n"); rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname); - if (isize != nbParticles) gmx_fatal(FARGS, "Number of atoms in group %i does not match number of FDA points %i.", isize, nbParticles); } int frameValue; diff --git a/src/gromacs/gmxana/gmx_fda_shortest_path.cpp b/src/gromacs/gmxana/gmx_fda_shortest_path.cpp index 30f44c1dfb..adf0bd3c6f 100644 --- a/src/gromacs/gmxana/gmx_fda_shortest_path.cpp +++ b/src/gromacs/gmxana/gmx_fda_shortest_path.cpp @@ -109,7 +109,6 @@ int gmx_fda_shortest_path(int argc, char *argv[]) char *grpname; fprintf(stderr, "\nSelect group for residue model points:\n"); rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname); - if (isize != nbParticles) gmx_fatal(FARGS, "Number of atoms in group does not match number of FDA points."); int frameValue; FrameType frameType = getFrameTypeAndSkipValue(frameString, frameValue); diff --git a/src/gromacs/gmxana/gmx_fda_view_stress.cpp b/src/gromacs/gmxana/gmx_fda_view_stress.cpp index efc9d52753..028e08d458 100644 --- a/src/gromacs/gmxana/gmx_fda_view_stress.cpp +++ b/src/gromacs/gmxana/gmx_fda_view_stress.cpp @@ -116,7 +116,6 @@ int gmx_fda_view_stress(int argc, char *argv[]) if (ftp2fn_null(efNDX, NFILE, fnm)) { fprintf(stderr, "\nSelect group for residue model points:\n"); rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &isize, &index, &grpname); - if (isize != nbParticles) gmx_fatal(FARGS, "Number of atoms in group does not match number of FDA points."); } #ifdef PRINT_DEBUG