diff --git a/.github/workflows/merge-gate.yml b/.github/workflows/merge-gate.yml index 507d211f4a..9cb6283eb5 100644 --- a/.github/workflows/merge-gate.yml +++ b/.github/workflows/merge-gate.yml @@ -53,7 +53,7 @@ jobs: sudo apt-get install cmake-data cmake - name: Checkout source code - uses: actions/checkout@v2 + uses: actions/checkout@v4 - name: Compile and test cpptraj shell: bash -lex {0} @@ -137,7 +137,7 @@ jobs: sudo apt-get install libfftw3-dev sudo apt-get install clang sudo apt-get install cmake-data cmake - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - name: Set up Python 3.10 uses: actions/setup-python@v5 with: diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 8f51c52002..39ddabc54a 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -14812,7 +14812,7 @@ change [parm | parmindex <#> | <#> | \end_layout \begin_layout LyX-Code - bondparm [] {setrk|scalerk|setreq|scalereq} + bondparm [] {setrk|scalerk|setreq|scalereq} | \end_layout diff --git a/src/Version.h b/src/Version.h index dfcecee994..fbe9e846e0 100644 --- a/src/Version.h +++ b/src/Version.h @@ -12,7 +12,7 @@ * Whenever a number that precedes is incremented, all subsequent * numbers should be reset to 0. */ -#define CPPTRAJ_INTERNAL_VERSION "V6.22.2" +#define CPPTRAJ_INTERNAL_VERSION "V6.22.3" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif diff --git a/src/molsurf.c b/src/molsurf.c index 1178125b9e..413a42129e 100644 --- a/src/molsurf.c +++ b/src/molsurf.c @@ -6916,6 +6916,7 @@ static int non_axial_trim (int nat, ATOM atom[], RES res[], // NOTE: was void n_groups = ig; #ifdef DEBUG + int inew = -1; printf ("cusp groups\n"); i = 0; for (ig = 0; ig < n_groups; ++ig) { @@ -7236,6 +7237,8 @@ static int broken_concave_area (REAL_T probe_rad, total_area += broken_concave_face[iface].area; *broken_conc_area += broken_concave_face[iface].area; #ifdef DEBUG + int iedge = -1; + int ie = 0; printf ("-----\nbroken concave face probe %8.3f%8.3f%8.3f n_cycles %d\n", probe[iprobe].pos[0], probe[iprobe].pos[1], probe[iprobe].pos[2], broken_concave_face[iface].n_cycles); @@ -7245,7 +7248,7 @@ static int broken_concave_area (REAL_T probe_rad, for (ie = 0; ie < concave_cycle[icycle].nedges; ++ie) { iedge = concave_cycle[icycle].edge[ie]; if (concave_cycle[icycle].edge_direction[ie] == -1) { - printf (" !", iedge); + printf ("%d !", iedge); } printf ("%d:%d ", concave_edge[iedge].vert1, concave_edge[iedge].vert2); } diff --git a/src/molsurf.h b/src/molsurf.h index 16b3eb6b2f..5b47284c9f 100644 --- a/src/molsurf.h +++ b/src/molsurf.h @@ -48,6 +48,9 @@ typedef struct atom { int n_cycles; // cycles of edges associated with atom int cycle_start; // points to start of cyclelist for the atom REAL_T area; // accessible surf area associated with the atom +# ifdef DEBUG + int res; +# endif } ATOM; typedef struct neighbor_torus { diff --git a/src/readline/tparam.c b/src/readline/tparam.c index c9aceb177f..7722586eb7 100644 --- a/src/readline/tparam.c +++ b/src/readline/tparam.c @@ -317,7 +317,7 @@ tparam1 (string, outstring, len, up, left, argp) return outstring; } -#ifdef DEBUG +/*#ifdef DEBUG main (argc, argv) int argc; @@ -333,4 +333,4 @@ main (argc, argv) return 0; } -#endif /* DEBUG */ +#endif*/ /* DEBUG */