Index: am1bcc.c =================================================================== RCS file: /home/amber_cvs/cvsroot/amber11/src/antechamber/am1bcc.c,v retrieving revision 10.0 diff -u -r10.0 am1bcc.c --- am1bcc.c 15 Apr 2008 23:19:47 -0000 10.0 +++ am1bcc.c 7 Aug 2009 23:47:00 -0000 @@ -14,6 +14,8 @@ ************************************************************************ */ +char* amberhome; +# include # include "common.h" # include "define.h" # include "atom.h" @@ -24,7 +26,7 @@ # include "pdb.c" # define MAX_BCCATOMTYPENUM 110 # define MAX_BCCBONDTYPENUM 15 -# define debug 0 +# define debug 1 ATOM *atom; BOND *bond; @@ -74,7 +76,7 @@ &tmpfloat); bccparm[tmpint2][tmpint3][tmpint4] = tmpfloat; } - if (debug == 1) { + if (debug > 1) { for (i = 0; i < MAX_BCCATOMTYPENUM; i++) for (j = i; j < MAX_BCCATOMTYPENUM; j++) for (k = 0; k < MAX_BCCBONDTYPENUM; k++) @@ -89,6 +91,8 @@ void charge(void) { int i, j, k, l, m, n, p, q, r, s; + if (debug > 0) + printf("\n bond at1 at2 pre-charge correction post-charge\n" ); for (l = 0; l < bondnum; l++) { i = bond[l].bondi; j = bond[l].bondj; @@ -107,17 +111,26 @@ s = n; } - if (debug == 1) { + if (debug > 0) { +/* printf("\n%5d %5d %5d %5d %5s %5s", l, i, j, k, atom[i].name, atom[j].name); printf("\n%5d %5d %5d %9.4lf %9.4lf %9.4lf", l, p, q, atom[p].charge, atom[q].charge, bccparm[r][s][k]); +*/ + printf("\n%4d %5s %5s %9.4lf %9.4lf %9.4lf %9.4lf %9.4lf", + l, atom[p].name, atom[q].name, + atom[p].charge, atom[q].charge, + bccparm[r][s][k], + atom[p].charge+bccparm[r][s][k], + atom[q].charge-bccparm[r][s][k] ); + } atom[p].charge += bccparm[r][s][k]; atom[q].charge -= bccparm[r][s][k]; } - if (debug == 1) + if (debug > 1) for (i = 0; i < atomnum; i++) printf("\n%5d%9.4lf", i + 1, atom[i].charge); } @@ -133,6 +146,11 @@ char command_at[2 * MAXCHAR]; char command_bt[2 * MAXCHAR]; + amberhome = (char *) getenv("AMBERHOME"); + if( amberhome == NULL ){ + fprintf( stderr, "AMBERHOME is not set!\n" ); + exit(1); + } default_minfo(&minfo); default_cinfo(&cinfo); @@ -232,17 +250,17 @@ } if (index == 0) { pfilename[0] = '\0'; - strcpy(pfilename, DATDIR); - strcat(pfilename, "/antechamber/BCCPARM.DAT"); + strcpy(pfilename, amberhome); + strcat(pfilename, "/dat/antechamber/BCCPARM.DAT"); } command_at[0] = '\0'; command_bt[0] = '\0'; - strcpy(command_at, BINDIR); + strcpy(command_at, amberhome); strcat(command_at, - "/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i "); - strcpy(command_bt, BINDIR); + "/bin/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i "); + strcpy(command_bt, amberhome); strcat(command_bt, - "/bondtype -f ac -o ANTECHAMBER_AM1BCC.AC -i "); + "/bin/bondtype -f ac -o ANTECHAMBER_AM1BCC.AC -i "); if (judge_flag == 1) { strcat(command_at, ifilename);