?? dpftypes.cc
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/* dpftypes.cc */#ifdef sgi #include <stdio.h> #include <stdlib.h> #include <string.h> #include "dpftypes.h"#else extern "C" { #include <stdio.h> #include <stdlib.h> #include <string.h> #include "dpftypes.h" }#endifextern int ElecMap;extern FILE *logFile;void dpftypes( int *P_Htype, int *P_N_all_maps, int *P_N_atm_maps, char S_atomType[ATOM_MAPS], char S_line[LINE_LEN] ){ register int i; char S_errorMessage[LINE_LEN]; char FN_ligand[MAX_CHARS]; /* \ ATOM_TYPE_NAMES \______________________________________________________________ */ sscanf( S_line, "%*s %s", S_atomType); ElecMap = *P_N_atm_maps = strlen( S_atomType ); *P_N_all_maps = *P_N_atm_maps + 1; /*| | e.g. S_atomType *P_N_atm_maps *P_N_all_maps | CNOH 4 5 | C-arrays:0123, | electrostatics: 4, or *P_N_atm_maps | =strlen( S_atomType ); |*/ if ( *P_N_atm_maps > ATOM_MAPS ) { prStr( S_errorMessage, "ERROR: %d atom types declared in \"%s\", S_line \"%s\"; maximum allowed is %d.\nChange \"ATOM_MAPS\" in \"autocomm.h\"", *P_N_atm_maps, FN_ligand, S_atomType, ATOM_MAPS ); stop( S_errorMessage ); exit( -1 ); } for ( i = 0; i < *P_N_atm_maps; i++) { if ( S_atomType[i] == 'H' ) { *P_Htype = i; } } /* i */ pr( logFile, "Atom descriptors for types 1-%d = ", *P_N_atm_maps ); for (i=0; i < *P_N_atm_maps; i++) { pr( logFile, "%c%s", S_atomType[i], (i==(*P_N_atm_maps - 1))?" ":", " ); } pr( logFile, " respectively.\n\n" ); pr( logFile, "Electrostatic energies will be stored in Grid Map %d\n", ElecMap+1 );}/* EOF */
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