Difference for src/GlobalMasterIMD.C from version 1.9 to 1.10

version 1.9version 1.10
Line 56
Line 56
   int port = simparams->IMDport;   int port = simparams->IMDport;
   IMDwait = simparams->IMDwait;   IMDwait = simparams->IMDwait;
   IMDignore = simparams->IMDignore;   IMDignore = simparams->IMDignore;
    IMDignoreForces = simparams->IMDignoreForces;
   coordtmp = NULL;   coordtmp = NULL;
   coordtmpsize = 0;   coordtmpsize = 0;
  
Line 106
Line 107
  
 void GlobalMasterIMD::calculate() { void GlobalMasterIMD::calculate() {
   /* clear out the requested forces first! */   /* clear out the requested forces first! */
   if (!IMDignore) {   if (!IMDignore && !IMDignoreForces) {
     modifyAppliedForces().resize(0);     modifyAppliedForces().resize(0);
     modifyForcedAtoms().resize(0);     modifyForcedAtoms().resize(0);
     modifyGroupForces().resize(0);     modifyGroupForces().resize(0);
Line 154
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   DebugM(2,"Setting " << num << " forces.\n");   DebugM(2,"Setting " << num << " forces.\n");
      
   if (!IMDignore) {   if (!IMDignore && !IMDignoreForces) {
     modifyForcedAtoms().resize(num);     modifyForcedAtoms().resize(num);
     modifyAppliedForces().resize(num);     modifyAppliedForces().resize(num);
      
Line 199
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               "Error reading IMD forces, killing connection\n" << endi;               "Error reading IMD forces, killing connection\n" << endi;
             goto vmdDestroySocket;             goto vmdDestroySocket;
           }            } 
           if (IMDignore) {           if (IMDignore || IMDignoreForces)  {
             if ( ! warned ) {             if ( ! warned ) {
               warned = 1;               warned = 1;
               iout << iWARN << "Ignoring IMD forces due to IMDignore\n" << endi;               char option[16];
                if (IMDignore) strcpy(option, "IMDignore");
                else strcpy(option, "IMDignoreForces");  
                iout << iWARN << "Ignoring IMD forces due to " << option << "\n" << endi;
             }             }
           } else {           } else {
             for (int i=0; i<length; i++) {             for (int i=0; i<length; i++) {
Line 260
Line 264
           vmdDestroySocket:           vmdDestroySocket:
           vmdsock_destroy(clientsock);           vmdsock_destroy(clientsock);
           clients.del(i_client);           clients.del(i_client);
            // Enable the MD to continue after detach
            if (IMDwait) IMDwait = 0;
           goto vmdEnd;           goto vmdEnd;
         case IMD_KILL:         case IMD_KILL:
           if (IMDignore) {           if (IMDignore) {

Legend:
Removed in v.1.9 
changed lines
 Added in v.1.10


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